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NCID-ZINC04726462

 MMsINC code: MMs02398430
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)C(C)C(=O)CC1)C
InChI:   InChI=1/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.74838  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188956  Sterimol/B1: 2.40803  Sterimol/B2: 3.9338  Sterimol/B3: 4.36211
  Sterimol/B4: 5.84751  Sterimol/L: 12.7963 
 
 Surface and Volume Properties
  Accessible surface: 496.044  Positive charged surface: 364.729  Negative charged surface: 131.315  Volume: 314.625
  Hydrophobic surface: 375.083  Hydrophilic surface: 120.961
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.