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PEPTECH-ZINC02504856

 MMsINC code: MMs02616550
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CC1NCCC1
InChI:   InChI=1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.30103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.21238  SlogP: 0.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126394  Sterimol/B1: 2.54436  Sterimol/B2: 3.13536  Sterimol/B3: 3.40021
  Sterimol/B4: 3.59293  Sterimol/L: 10.3937 
 
 Surface and Volume Properties
  Accessible surface: 310.33  Positive charged surface: 236.162  Negative charged surface: 74.1681  Volume: 127.375
  Hydrophobic surface: 196.22  Hydrophilic surface: 114.11
 
 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.