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NCID-ZINC05047682

 MMsINC code: MMs02432252
Type: Neutral
Formula: C25H36O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)\C=C/CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H36O4/c1-16(27)29-18-10-12-24(2)17(15-18)6-7-19-20-8-9-22(23(28)5-4-14-26)25(20,3)13-11-21(19)24/h4-6,18-22,26H,7-15H2,1-3H3/b5-4-/t18-,19-,20+,21+,22+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -6.08225  SlogP: 4.6147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885003  Sterimol/B1: 3.61582  Sterimol/B2: 4.40761  Sterimol/B3: 4.6754
  Sterimol/B4: 4.72797  Sterimol/L: 19.151 
 
 Surface and Volume Properties
  Accessible surface: 661.013  Positive charged surface: 465.145  Negative charged surface: 195.868  Volume: 403.625
  Hydrophobic surface: 495.172  Hydrophilic surface: 165.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.