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NCID-ZINC01715365

 MMsINC code: MMs02341241
Type: Neutral
Formula: C12H20O2
SMILES:   O=C1CCC(=O)CCCCCCCC1
InChI:   InChI=1/C12H20O2/c13-11-7-5-3-1-2-4-6-8-12(14)10-9-11/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -2.39418  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217893  Sterimol/B1: 2.807  Sterimol/B2: 2.84317  Sterimol/B3: 3.66489
  Sterimol/B4: 7.37947  Sterimol/L: 10.18 
 
 Surface and Volume Properties
  Accessible surface: 393.468  Positive charged surface: 268.079  Negative charged surface: 125.389  Volume: 214.125
  Hydrophobic surface: 331.03  Hydrophilic surface: 62.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.