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NCID-ZINC04769035

 MMsINC code: MMs02401767
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H26O2/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/h8,11,14-15,17,21H,3-7,9-10H2,1-2H3/t14-,15-,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -3.43478  SlogP: 3.7993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207491  Sterimol/B1: 2.11703  Sterimol/B2: 3.68728  Sterimol/B3: 5.13359
  Sterimol/B4: 6.35805  Sterimol/L: 12.7235 
 
 Surface and Volume Properties
  Accessible surface: 483.186  Positive charged surface: 336.821  Negative charged surface: 146.365  Volume: 294.125
  Hydrophobic surface: 360.163  Hydrophilic surface: 123.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.