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CHEMBRIDGE-ZINC00490380

 MMsINC code: MMs00630195
Type: Neutral
Formula: C17H17NO4
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(O)c2CN(C)C
InChI:   InChI=1/C17H17NO4/c1-18(2)9-14-15(19)7-6-12-11-5-4-10(21-3)8-13(11)17(20)22-16(12)14/h4-8,19H,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -4.25144  SlogP: 2.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030431  Sterimol/B1: 2.40231  Sterimol/B2: 2.90613  Sterimol/B3: 3.92529
  Sterimol/B4: 7.11382  Sterimol/L: 16.1423 
 
 Surface and Volume Properties
  Accessible surface: 510.958  Positive charged surface: 363.096  Negative charged surface: 138.08  Volume: 282.25
  Hydrophobic surface: 408.874  Hydrophilic surface: 102.084
 
 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


MMs00630196
CHEMBRIDGE-ZINC00490380