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PUBCHEM-ZINC05957929

 MMsINC code: MMs03460729
Type: Neutral
Formula: C21H19NO3
SMILES:   O(CCN(C)C)c1c2c(c-3c(c1)C(=O)c1cc(O)ccc1-3)cccc2
InChI:   InChI=1/C21H19NO3/c1-22(2)9-10-25-19-12-18-20(15-6-4-3-5-14(15)19)16-8-7-13(23)11-17(16)21(18)24/h3-8,11-12,23H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -5.70277  SlogP: 3.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322159  Sterimol/B1: 2.40313  Sterimol/B2: 3.83977  Sterimol/B3: 4.65801
  Sterimol/B4: 7.46418  Sterimol/L: 17.3122 
 
 Surface and Volume Properties
  Accessible surface: 587.641  Positive charged surface: 382.83  Negative charged surface: 183.643  Volume: 323.375
  Hydrophobic surface: 489.781  Hydrophilic surface: 97.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03460730
PUBCHEM-ZINC05957929