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IBS-ZINC02443969

 MMsINC code: MMs01866435
Type: Neutral
Formula: C20H16ClNO4
SMILES:   Clc1ccc(cc1)C=1NOC(C=1)COc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C20H16ClNO4/c1-12-8-20(23)25-19-10-15(6-7-17(12)19)24-11-16-9-18(22-26-16)13-2-4-14(21)5-3-13/h2-10,16,22H,11H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=110.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.804 g/mol  logS: -6.21411  SlogP: 3.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331005  Sterimol/B1: 1.98583  Sterimol/B2: 3.11341  Sterimol/B3: 3.80428
  Sterimol/B4: 6.61746  Sterimol/L: 20.3734 
 
 Surface and Volume Properties
  Accessible surface: 627.642  Positive charged surface: 314.505  Negative charged surface: 313.137  Volume: 331.125
  Hydrophobic surface: 495.771  Hydrophilic surface: 131.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.