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NCID-ZINC01420790

 MMsINC code: MMs02218575
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)CC1CCCNC1
InChI:   InChI=1/C7H13NO2/c9-7(10)4-6-2-1-3-8-5-6/h6,8H,1-5H2,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.793199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.13605  SlogP: 0.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115958  Sterimol/B1: 2.57419  Sterimol/B2: 2.9533  Sterimol/B3: 3.27137
  Sterimol/B4: 4.57733  Sterimol/L: 10.8406 
 
 Surface and Volume Properties
  Accessible surface: 331.647  Positive charged surface: 260.2  Negative charged surface: 71.4469  Volume: 144.75
  Hydrophobic surface: 207.529  Hydrophilic surface: 124.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.