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PUBCHEM-ZINC02009124

 MMsINC code: MMs02848066
Type: Ionized
Formula: C12H18NO3+
SMILES:   O(CC)c1ccc(cc1)C(OCC[NH2+]C)=O
InChI:   InChI=1/C12H17NO3/c1-3-15-11-6-4-10(5-7-11)12(14)16-9-8-13-2/h4-7,13H,3,8-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -1.88675  SlogP: 0.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347121  Sterimol/B1: 2.80143  Sterimol/B2: 3.04958  Sterimol/B3: 3.1363
  Sterimol/B4: 5.94553  Sterimol/L: 15.367 
 
 Surface and Volume Properties
  Accessible surface: 491.43  Positive charged surface: 377.538  Negative charged surface: 113.892  Volume: 232.125
  Hydrophobic surface: 368.576  Hydrophilic surface: 122.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02848065
PUBCHEM-ZINC02009124