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CHEMBRIDGE-ZINC04195724

 MMsINC code: MMs00765702
Type: Ionized
Formula: C13H23N2O2+
SMILES:   O1CC[NH+](CC1)CC(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C13H22N2O2/c16-13(9-15-3-5-17-6-4-15)14-12-8-10-1-2-11(12)7-10/h10-12H,1-9H2,(H,14,16)/p+1/t10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.339 g/mol  logS: -1.49896  SlogP: -0.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718127  Sterimol/B1: 2.91531  Sterimol/B2: 3.661  Sterimol/B3: 4.04514
  Sterimol/B4: 4.12214  Sterimol/L: 15.0903 
 
 Surface and Volume Properties
  Accessible surface: 480.624  Positive charged surface: 404.533  Negative charged surface: 76.0906  Volume: 249
  Hydrophobic surface: 410.436  Hydrophilic surface: 70.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00765701
CHEMBRIDGE-ZINC04195724