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NCID-ZINC04933651

 MMsINC code: MMs02416663
Type: Neutral
Formula: C25H33ClO7
SMILES:   ClC1CC2C(CCC3(C)C(CCC23O)C2=CC(OC2)=O)C2(CCC(OC(=O)C)CC12O)C
=O
InChI:   InChI=1/C25H33ClO7/c1-14(28)33-16-3-7-23(13-27)18-4-6-22(2)17(15-9-21(29)32-12-15)5-8-24(22,30)19(18)10-20(26)25(23,31)11-16/h9,13,16-20,30-31H,3-8,10-12H2,1-2H3/t16-,17+,18-,19+,20+,22+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.985 g/mol  logS: -3.81249  SlogP: 3.1062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854226  Sterimol/B1: 4.00802  Sterimol/B2: 4.44161  Sterimol/B3: 4.54923
  Sterimol/B4: 4.84055  Sterimol/L: 20.4662 
 
 Surface and Volume Properties
  Accessible surface: 647.263  Positive charged surface: 403.831  Negative charged surface: 243.431  Volume: 425.625
  Hydrophobic surface: 401.391  Hydrophilic surface: 245.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.