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NCID-ZINC01721102

 MMsINC code: MMs02345967
Type: Neutral
Formula: C7H13NO2
SMILES:   O=C1NCCCC1CCO
InChI:   InChI=1/C7H13NO2/c9-5-3-6-2-1-4-8-7(6)10/h6,9H,1-5H2,(H,8,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.0712  SlogP: -0.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104981  Sterimol/B1: 2.47089  Sterimol/B2: 2.68934  Sterimol/B3: 3.16023
  Sterimol/B4: 5.53602  Sterimol/L: 11.0072 
 
 Surface and Volume Properties
  Accessible surface: 331.623  Positive charged surface: 260.462  Negative charged surface: 71.1608  Volume: 143.375
  Hydrophobic surface: 209.17  Hydrophilic surface: 122.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.