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NCID-ZINC04777536

 MMsINC code: MMs02404754
Type: Neutral
Formula: C12H20O2
SMILES:   OC(=O)CC1C2C(CCC1)CCCC2
InChI:   InChI=1/C12H20O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h9-11H,1-8H2,(H,13,14)/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -4.22841  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205562  Sterimol/B1: 2.44533  Sterimol/B2: 3.37071  Sterimol/B3: 4.1439
  Sterimol/B4: 4.93093  Sterimol/L: 11.5404 
 
 Surface and Volume Properties
  Accessible surface: 387.58  Positive charged surface: 292.343  Negative charged surface: 95.237  Volume: 204.375
  Hydrophobic surface: 297.734  Hydrophilic surface: 89.846
 
 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


MMs02404755
NCID-ZINC04777536