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PUBCHEM-ZINC03634382

 MMsINC code: MMs03028873
Type: Ionized
Formula: C10H20NO2+
SMILES:   O1CCCC([NH+]2CCCCC2)C1O
InChI:   InChI=1/C10H19NO2/c12-10-9(5-4-8-13-10)11-6-2-1-3-7-11/h9-10,12H,1-8H2/p+1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.5914  SlogP: -0.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180028  Sterimol/B1: 3.08421  Sterimol/B2: 3.40227  Sterimol/B3: 3.77897
  Sterimol/B4: 4.30648  Sterimol/L: 12.1226 
 
 Surface and Volume Properties
  Accessible surface: 389.433  Positive charged surface: 329.954  Negative charged surface: 59.4797  Volume: 197.625
  Hydrophobic surface: 321.896  Hydrophilic surface: 67.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03028872
PUBCHEM-ZINC03634382