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PUBCHEM-ZINC06158145

 MMsINC code: MMs03569158
Type: Neutral
Formula: C10H17NO2
SMILES:   OC1CCCCC1NC(=O)C1CC1
InChI:   InChI=1/C10H17NO2/c12-9-4-2-1-3-8(9)11-10(13)7-5-6-7/h7-9,12H,1-6H2,(H,11,13)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -0.82535  SlogP: 0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169  Sterimol/B1: 2.52966  Sterimol/B2: 3.03009  Sterimol/B3: 3.57473
  Sterimol/B4: 6.06028  Sterimol/L: 11.5263 
 
 Surface and Volume Properties
  Accessible surface: 394.489  Positive charged surface: 283.115  Negative charged surface: 111.373  Volume: 191.25
  Hydrophobic surface: 277.199  Hydrophilic surface: 117.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.