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NCID-ZINC04428532

 MMsINC code: MMs02386858
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CC2CC=C3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h4,12-13,15-16,20H,3,5-11H2,1-2H3/t12-,13-,15+,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.19747  SlogP: 3.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183841  Sterimol/B1: 2.23227  Sterimol/B2: 3.15027  Sterimol/B3: 4.46709
  Sterimol/B4: 6.18589  Sterimol/L: 13.2419 
 
 Surface and Volume Properties
  Accessible surface: 479.047  Positive charged surface: 353.844  Negative charged surface: 125.204  Volume: 297.375
  Hydrophobic surface: 365.365  Hydrophilic surface: 113.682
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.