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NCID-ZINC01732489

 MMsINC code: MMs02355216
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CCCC1)CCCC
InChI:   InChI=1/C9H17NO/c1-2-3-6-9(11)10-7-4-5-8-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.47821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.44907  SlogP: 1.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490249  Sterimol/B1: 2.82076  Sterimol/B2: 2.8734  Sterimol/B3: 3.43802
  Sterimol/B4: 3.56544  Sterimol/L: 13.2013 
 
 Surface and Volume Properties
  Accessible surface: 388.463  Positive charged surface: 312.784  Negative charged surface: 75.6794  Volume: 175.125
  Hydrophobic surface: 333.187  Hydrophilic surface: 55.276
 
 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.