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NCID-ZINC01575348

 MMsINC code: MMs02234194
Type: Neutral
Formula: C9H17NO2
SMILES:   O(CC(C)C)C(=O)N1CCCC1
InChI:   InChI=1/C9H17NO2/c1-8(2)7-12-9(11)10-5-3-4-6-10/h8H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.21434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.01707  SlogP: 1.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654816  Sterimol/B1: 2.22477  Sterimol/B2: 2.42724  Sterimol/B3: 3.97426
  Sterimol/B4: 5.13694  Sterimol/L: 13.0611 
 
 Surface and Volume Properties
  Accessible surface: 411.417  Positive charged surface: 320.76  Negative charged surface: 90.6562  Volume: 185.25
  Hydrophobic surface: 329.228  Hydrophilic surface: 82.189
 
 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.