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PUBCHEM-ZINC02546127

 MMsINC code: MMs02898635
Type: Ionized
Formula: C13H18NO3+
SMILES:   O(C)c1ccc(cc1)C1C[NH2+]CC1C(OC)=O
InChI:   InChI=1/C13H17NO3/c1-16-10-5-3-9(4-6-10)11-7-14-8-12(11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.291 g/mol  logS: -1.40089  SlogP: 0.145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169266  Sterimol/B1: 3.15007  Sterimol/B2: 3.83926  Sterimol/B3: 4.1344
  Sterimol/B4: 6.30541  Sterimol/L: 12.3685 
 
 Surface and Volume Properties
  Accessible surface: 455.675  Positive charged surface: 378.419  Negative charged surface: 77.2562  Volume: 236.375
  Hydrophobic surface: 356.872  Hydrophilic surface: 98.803
 
 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:


MMs02898634
PUBCHEM-ZINC02546127