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NCID-ZINC05352390

 MMsINC code: MMs02454305
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C10H16O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.88452  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.538349  Sterimol/B1: 2.18541  Sterimol/B2: 3.09388  Sterimol/B3: 3.96092
  Sterimol/B4: 6.30778  Sterimol/L: 8.18777 
 
 Surface and Volume Properties
  Accessible surface: 339.483  Positive charged surface: 242.885  Negative charged surface: 96.5973  Volume: 172.125
  Hydrophobic surface: 238.727  Hydrophilic surface: 100.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02454306
NCID-ZINC05352390