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NCID-ZINC05067180

 MMsINC code: MMs02436862
Type: Neutral
Formula: C9H15NO
SMILES:   O=C1CC(=CCC1)CCNC
InChI:   InChI=1/C9H15NO/c1-10-6-5-8-3-2-4-9(11)7-8/h3,10H,2,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: 0.11924  SlogP: 1.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1031  Sterimol/B1: 2.48607  Sterimol/B2: 3.70193  Sterimol/B3: 3.74279
  Sterimol/B4: 3.91717  Sterimol/L: 12.4005 
 
 Surface and Volume Properties
  Accessible surface: 372.259  Positive charged surface: 292.131  Negative charged surface: 80.1287  Volume: 167.875
  Hydrophobic surface: 289.694  Hydrophilic surface: 82.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02436863
NCID-ZINC05067180