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PUBCHEM-ZINC01420500

 MMsINC code: MMs02804373
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)CCC1CCCNC1
InChI:   InChI=1/C8H15NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h7,9H,1-6H2,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.12213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.06572  SlogP: 0.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847059  Sterimol/B1: 2.6148  Sterimol/B2: 2.89843  Sterimol/B3: 3.12097
  Sterimol/B4: 4.5958  Sterimol/L: 12.236 
 
 Surface and Volume Properties
  Accessible surface: 359.863  Positive charged surface: 282.176  Negative charged surface: 77.6871  Volume: 159.875
  Hydrophobic surface: 228.861  Hydrophilic surface: 131.002
 
 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.