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NCID-ZINC05351759

 MMsINC code: MMs02454088
Type: Neutral
Formula: C24H32O4
SMILES:   O1C=C(C=CC1=O)C1CC(=O)C2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(12-20(26)22(17)24)14-3-6-21(27)28-13-14/h3,6,13,15-19,22,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -6.07997  SlogP: 4.1821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147316  Sterimol/B1: 2.17827  Sterimol/B2: 4.84861  Sterimol/B3: 5.24394
  Sterimol/B4: 5.78462  Sterimol/L: 16.2983 
 
 Surface and Volume Properties
  Accessible surface: 574.204  Positive charged surface: 367.97  Negative charged surface: 206.233  Volume: 370.375
  Hydrophobic surface: 395.139  Hydrophilic surface: 179.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.