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PUBCHEM-ZINC02008975

 MMsINC code: MMs02847967
Type: Neutral
Formula: C15H15NO3
SMILES:   OC1c2c(ccc(O)c2)C(NC1)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/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.08924  SlogP: 2.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140803  Sterimol/B1: 2.52178  Sterimol/B2: 4.9416  Sterimol/B3: 5.12553
  Sterimol/B4: 5.17792  Sterimol/L: 12.9458 
 
 Surface and Volume Properties
  Accessible surface: 461.087  Positive charged surface: 296.336  Negative charged surface: 164.751  Volume: 242.375
  Hydrophobic surface: 300.299  Hydrophilic surface: 160.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02847968
PUBCHEM-ZINC02008975