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PUBCHEM-ZINC06039173

 MMsINC code: MMs03508308
Type: Ionized
Formula: C10H21N2O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CCC
InChI:   InChI=1/C10H20N2O2/c1-2-3-10(13)11-4-5-12-6-8-14-9-7-12/h2-9H2,1H3,(H,11,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -0.65244  SlogP: -1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444493  Sterimol/B1: 3.04264  Sterimol/B2: 3.05411  Sterimol/B3: 3.43919
  Sterimol/B4: 4.12445  Sterimol/L: 14.9952 
 
 Surface and Volume Properties
  Accessible surface: 458.583  Positive charged surface: 390.694  Negative charged surface: 67.8884  Volume: 215.75
  Hydrophobic surface: 347.076  Hydrophilic surface: 111.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03508307
PUBCHEM-ZINC06039173