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NCID-ZINC03108521

 MMsINC code: MMs02380455
Type: Neutral
Formula: C11H16O2
SMILES:   O=C1CCCC2CC(=O)CCC12C
InChI:   InChI=1/C11H16O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h8H,2-7H2,1H3/t8-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -1.15002  SlogP: 2.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.421712  Sterimol/B1: 2.36697  Sterimol/B2: 2.67539  Sterimol/B3: 4.77719
  Sterimol/B4: 6.0436  Sterimol/L: 9.62253 
 
 Surface and Volume Properties
  Accessible surface: 349.461  Positive charged surface: 230.068  Negative charged surface: 119.392  Volume: 181
  Hydrophobic surface: 265.098  Hydrophilic surface: 84.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.