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LOPAC-ZINC04475076

MMsINC code: MMs02126238

Type: Neutral
Formula: C22H29ClO5
SMILES:   ClC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,17-,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=255.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.922 g/mol  logS: -3.62072  SlogP: 2.5849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137011  Sterimol/B1: 2.54137  Sterimol/B2: 3.64675  Sterimol/B3: 4.17234
  Sterimol/B4: 6.13192  Sterimol/L: 16.0903 
 
 Surface and Volume Properties
  Accessible surface: 554.902  Positive charged surface: 351.364  Negative charged surface: 203.539  Volume: 365.625
  Hydrophobic surface: 320.064  Hydrophilic surface: 234.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.