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NCID-ZINC01732507

 MMsINC code: MMs02355218
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CCCCC1)CCC
InChI:   InChI=1/C9H17NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.54624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.13562  SlogP: 1.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082071  Sterimol/B1: 2.85087  Sterimol/B2: 3.34076  Sterimol/B3: 3.55065
  Sterimol/B4: 4.26481  Sterimol/L: 12.1427 
 
 Surface and Volume Properties
  Accessible surface: 371.976  Positive charged surface: 298.508  Negative charged surface: 73.4681  Volume: 173
  Hydrophobic surface: 318.84  Hydrophilic surface: 53.136
 
 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.