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PUBCHEM-ZINC02008973

 MMsINC code: MMs02847965
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1913 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: 0.134194  Sterimol/B1: 2.50883  Sterimol/B2: 4.80505  Sterimol/B3: 5.13903
  Sterimol/B4: 5.29914  Sterimol/L: 12.8681 
 
 Surface and Volume Properties
  Accessible surface: 466.504  Positive charged surface: 309.843  Negative charged surface: 156.661  Volume: 244.75
  Hydrophobic surface: 298.22  Hydrophilic surface: 168.284
 
 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


MMs02847966
PUBCHEM-ZINC02008973