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CHEMBRIDGE-ZINC03683933

 MMsINC code: MMs00754495
Type: Ionized
Formula: C10H14NO2+
SMILES:   O1c2c(OCC1C([NH3+])C)cccc2
InChI:   InChI=1/C10H13NO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6,11H2,1H3/p+1/t7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.62866  SlogP: 0.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111969  Sterimol/B1: 2.56216  Sterimol/B2: 3.02225  Sterimol/B3: 4.18344
  Sterimol/B4: 5.06259  Sterimol/L: 12.0285 
 
 Surface and Volume Properties
  Accessible surface: 383.463  Positive charged surface: 277.742  Negative charged surface: 105.722  Volume: 183.625
  Hydrophobic surface: 295.309  Hydrophilic surface: 88.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00754494
CHEMBRIDGE-ZINC03683933