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CHEMDIV-ZINC00076000

 MMsINC code: MMs00830883
Type: Tautomer
Formula: C17H19NO5
SMILES:   Oc1cc(ccc1)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C17H19NO5/c1-9-13(16(20)22-3)15(11-6-5-7-12(19)8-11)14(10(2)18-9)17(21)23-4/h5-8,13-15,19H,1H2,2-4H3/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -2.40592  SlogP: 2.0424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.335052  Sterimol/B1: 2.097  Sterimol/B2: 2.10892  Sterimol/B3: 6.3874
  Sterimol/B4: 8.92947  Sterimol/L: 11.5587 
 
 Surface and Volume Properties
  Accessible surface: 540.581  Positive charged surface: 380.947  Negative charged surface: 159.634  Volume: 297.625
  Hydrophobic surface: 398.463  Hydrophilic surface: 142.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00830882
CHEMDIV-ZINC00076000