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CHEMBRIDGE-ZINC04302993

 MMsINC code: MMs00767744
Type: Neutral
Formula: C25H32O3
SMILES:   o1c(ccc1\C=C\1/CC2C3C(CCC2(C)C/1=O)C1(C(CC(O)CC1)=CC3)C)C
InChI:   InChI=1/C25H32O3/c1-15-4-6-19(28-15)12-16-13-22-20-7-5-17-14-18(26)8-10-24(17,2)21(20)9-11-25(22,3)23(16)27/h4-6,12,18,20-22,26H,7-11,13-14H2,1-3H3/b16-12+/t18-,20-,21-,22-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -5.65742  SlogP: 5.47412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993453  Sterimol/B1: 2.12083  Sterimol/B2: 3.41181  Sterimol/B3: 4.81363
  Sterimol/B4: 8.92504  Sterimol/L: 16.6728 
 
 Surface and Volume Properties
  Accessible surface: 620.255  Positive charged surface: 412.848  Negative charged surface: 207.407  Volume: 381.375
  Hydrophobic surface: 505.86  Hydrophilic surface: 114.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.