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NCID-ZINC01661118

 MMsINC code: MMs02298277
Type: Neutral
Formula: C9H17NO2
SMILES:   O(CCCC)C(=O)N1CCCC1
InChI:   InChI=1/C9H17NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.60963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.33052  SlogP: 2.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373673  Sterimol/B1: 2.74111  Sterimol/B2: 2.94356  Sterimol/B3: 2.94723
  Sterimol/B4: 4.50363  Sterimol/L: 14.3668 
 
 Surface and Volume Properties
  Accessible surface: 417.858  Positive charged surface: 338.183  Negative charged surface: 79.6751  Volume: 184.625
  Hydrophobic surface: 354.894  Hydrophilic surface: 62.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.