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IBS-ZINC04044099

 MMsINC code: MMs01877482
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)=141.169 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: 0.0781299  Sterimol/B1: 3.27831  Sterimol/B2: 3.40254  Sterimol/B3: 4.04705
  Sterimol/B4: 7.71477  Sterimol/L: 14.4193 
 
 Surface and Volume Properties
  Accessible surface: 535.045  Positive charged surface: 358.905  Negative charged surface: 176.14  Volume: 311.75
  Hydrophobic surface: 392.053  Hydrophilic surface: 142.992
 
 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


MMs01877483
IBS-ZINC04044099