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IBS-ZINC03881895

 MMsINC code: MMs01871490
Type: Neutral
Formula: C19H21NO6
SMILES:   O1C2C=CC13C(C2C(O)=O)C(=O)N(C3)CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H21NO6/c1-24-12-4-3-11(9-14(12)25-2)6-8-20-10-19-7-5-13(26-19)15(18(22)23)16(19)17(20)21/h3-5,7,9,13,15-16H,6,8,10H2,1-2H3,(H,22,23)/t13-,15+,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -2.19103  SlogP: 1.11287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327417  Sterimol/B1: 2.67799  Sterimol/B2: 3.19897  Sterimol/B3: 3.72882
  Sterimol/B4: 7.14846  Sterimol/L: 18.4758 
 
 Surface and Volume Properties
  Accessible surface: 617.814  Positive charged surface: 442.303  Negative charged surface: 175.511  Volume: 328.5
  Hydrophobic surface: 432.045  Hydrophilic surface: 185.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01871491
IBS-ZINC03881895