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PHARMEK-ZINC01280270

 MMsINC code: MMs02620709
Type: Neutral
Formula: C23H40O5
SMILES:   O1C2(CCC1(CCO)CO)C1(C(CCC2C)C2(C(OC(OC2)(C)C)CC1)C)C
InChI:   InChI=1/C23H40O5/c1-16-6-7-17-20(4)15-26-19(2,3)27-18(20)8-9-21(17,5)23(16)11-10-22(14-25,28-23)12-13-24/h16-18,24-25H,6-15H2,1-5H3/t16-,17-,18-,20-,21-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=158.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.568 g/mol  logS: -3.68103  SlogP: 3.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164928  Sterimol/B1: 2.1321  Sterimol/B2: 3.84511  Sterimol/B3: 4.19243
  Sterimol/B4: 8.66175  Sterimol/L: 16.7134 
 
 Surface and Volume Properties
  Accessible surface: 606.316  Positive charged surface: 447.084  Negative charged surface: 159.231  Volume: 396.625
  Hydrophobic surface: 413.626  Hydrophilic surface: 192.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.