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AURORAFEINCHEMIE-ZINC00155739

 MMsINC code: MMs00446017
Type: Ionized
Formula: C11H16NO3+
SMILES:   Oc1ccc(cc1)CC([NH3+])C(OCC)=O
InChI:   InChI=1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.46031  SlogP: 0.10827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778279  Sterimol/B1: 2.26114  Sterimol/B2: 2.99601  Sterimol/B3: 3.35365
  Sterimol/B4: 5.50209  Sterimol/L: 14.6679 
 
 Surface and Volume Properties
  Accessible surface: 449.179  Positive charged surface: 310.302  Negative charged surface: 138.877  Volume: 210.25
  Hydrophobic surface: 289.768  Hydrophilic surface: 159.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00446016
AURORAFEINCHEMIE-ZINC00155739