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PUBCHEM-ZINC06000243

 MMsINC code: MMs03483898
Type: Ionized
Formula: C15H19NO3
SMILES:   OCC([NH2+]Cc1c2c(ccc1)cccc2)(C[O-])CO
InChI:   InChI=1/C15H18NO3/c17-9-15(10-18,11-19)16-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,16-18H,8-11H2/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.44277  SlogP: 0.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997305  Sterimol/B1: 2.97036  Sterimol/B2: 3.48514  Sterimol/B3: 3.80362
  Sterimol/B4: 7.11553  Sterimol/L: 13.4106 
 
 Surface and Volume Properties
  Accessible surface: 480.534  Positive charged surface: 293.799  Negative charged surface: 176.734  Volume: 262.5
  Hydrophobic surface: 353.776  Hydrophilic surface: 126.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  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:


MMs03483897
PUBCHEM-ZINC06000243