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NCID-ZINC04773863

 MMsINC code: MMs02403517
Type: Neutral
Formula: C19H18N2O4
SMILES:   Oc1cc(ccc1O)CC1NC(=O)/C(=C(/Nc2ccccc2)\C)/C1=O
InChI:   InChI=1/C19H18N2O4/c1-11(20-13-5-3-2-4-6-13)17-18(24)14(21-19(17)25)9-12-7-8-15(22)16(23)10-12/h2-8,10,14,20,22-23H,9H2,1H3,(H,21,25)/b17-11-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -3.52789  SlogP: 2.09387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625092  Sterimol/B1: 2.26778  Sterimol/B2: 3.44693  Sterimol/B3: 4.45922
  Sterimol/B4: 6.94388  Sterimol/L: 17.3228 
 
 Surface and Volume Properties
  Accessible surface: 575.872  Positive charged surface: 344.335  Negative charged surface: 231.537  Volume: 315.375
  Hydrophobic surface: 385.969  Hydrophilic surface: 189.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02403518
NCID-ZINC04773863