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PUBCHEM-ZINC02008972

 MMsINC code: MMs02847964
Type: Ionized
Formula: C15H16NO3+
SMILES:   OC1c2c(ccc(O)c2)C([NH2+]C1)c1ccc(O)cc1
InChI:   InChI=1/C15H15NO3/c17-10-3-1-9(2-4-10)15-12-6-5-11(18)7-13(12)14(19)8-16-15/h1-7,14-19H,8H2/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.297 g/mol  logS: -2.06485  SlogP: 0.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183063  Sterimol/B1: 2.52305  Sterimol/B2: 4.92432  Sterimol/B3: 5.16789
  Sterimol/B4: 5.19188  Sterimol/L: 13.0364 
 
 Surface and Volume Properties
  Accessible surface: 466.175  Positive charged surface: 310.737  Negative charged surface: 155.439  Volume: 247.75
  Hydrophobic surface: 297.66  Hydrophilic surface: 168.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02847963
PUBCHEM-ZINC02008972