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INDOFINE-ZINC01080957

 MMsINC code: MMs02091526
Type: Neutral
Formula: C21H23NO4
SMILES:   O1c2cc(N(CC)CC)ccc2C=C(c2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C21H23NO4/c1-5-22(6-2)16-9-7-15-11-17(21(23)26-19(15)13-16)14-8-10-18(24-3)20(12-14)25-4/h7-13H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.23108  SlogP: 4.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458466  Sterimol/B1: 2.104  Sterimol/B2: 3.27486  Sterimol/B3: 3.73713
  Sterimol/B4: 7.1883  Sterimol/L: 18.5314 
 
 Surface and Volume Properties
  Accessible surface: 634.291  Positive charged surface: 453.256  Negative charged surface: 181.035  Volume: 352.125
  Hydrophobic surface: 501.934  Hydrophilic surface: 132.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.