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IBS-ZINC04044100

 MMsINC code: MMs01877484
Type: Neutral
Formula: C20H19NO5
SMILES:   O1C2C=CC13C(C2C(O)=O)C(=O)N1C3C2C(OCC2)c2cc(ccc12)C
InChI:   InChI=1/C20H19NO5/c1-9-2-3-12-11(8-9)16-10(5-7-25-16)17-20-6-4-13(26-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10-,13+,14-,15+,16+,17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=131.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -3.25066  SlogP: 1.92132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862001  Sterimol/B1: 3.29463  Sterimol/B2: 3.51512  Sterimol/B3: 3.87723
  Sterimol/B4: 7.41074  Sterimol/L: 14.3669 
 
 Surface and Volume Properties
  Accessible surface: 538.105  Positive charged surface: 362.814  Negative charged surface: 175.29  Volume: 311
  Hydrophobic surface: 393.082  Hydrophilic surface: 145.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01877485
IBS-ZINC04044100