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PUBCHEM-ZINC06091859

 MMsINC code: MMs03537935
Type: Ionized
Formula: C11H17N2O3+
SMILES:   Oc1cc(ccc1O)CCNC(=O)CC[NH3+]
InChI:   InChI=1/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.87217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -0.41747  SlogP: -0.61153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257157  Sterimol/B1: 2.40798  Sterimol/B2: 2.46187  Sterimol/B3: 3.22691
  Sterimol/B4: 5.69904  Sterimol/L: 16.1666 
 
 Surface and Volume Properties
  Accessible surface: 467.149  Positive charged surface: 350.031  Negative charged surface: 117.117  Volume: 220.5
  Hydrophobic surface: 251.559  Hydrophilic surface: 215.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03537934
PUBCHEM-ZINC06091859