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NCID-ZINC01585002

 MMsINC code: MMs02241514
Type: Neutral
Formula: C7H13NO
SMILES:   O1C2C(NC1)CCCC2
InChI:   InChI=1/C7H13NO/c1-2-4-7-6(3-1)8-5-9-7/h6-8H,1-5H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.31038  SlogP: 0.8749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17486  Sterimol/B1: 2.64731  Sterimol/B2: 3.10307  Sterimol/B3: 3.11472
  Sterimol/B4: 4.81647  Sterimol/L: 9.25128 
 
 Surface and Volume Properties
  Accessible surface: 306.611  Positive charged surface: 253.544  Negative charged surface: 53.0676  Volume: 134.25
  Hydrophobic surface: 241.15  Hydrophilic surface: 65.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.