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IBS-ZINC02160578

 MMsINC code: MMs01797566
Type: Neutral
Formula: C25H36O2
SMILES:   OC1CC2=CCC3C4CC5CC=CCC5(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H36O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h4-5,7,18-22,27H,6,8-15H2,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.561 g/mol  logS: -5.64933  SlogP: 5.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139775  Sterimol/B1: 2.45293  Sterimol/B2: 3.07245  Sterimol/B3: 5.52553
  Sterimol/B4: 5.58959  Sterimol/L: 15.2367 
 
 Surface and Volume Properties
  Accessible surface: 561.864  Positive charged surface: 402.898  Negative charged surface: 158.966  Volume: 380
  Hydrophobic surface: 440.541  Hydrophilic surface: 121.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.