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AURORAFEINCHEMIE-ZINC05216975

 MMsINC code: MMs00472933
Type: Ionized
Formula: C23H20NO4-
SMILES:   O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(C3CC(C)=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21NO4/c1-13(2)12-18-23-11-10-17(28-23)19(22(26)27)20(23)21(25)24(18)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-20H,1,12H2,2H3,(H,26,27)/p-1/t17-,18+,19+,20+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=107.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.416 g/mol  logS: -5.24509  SlogP: 2.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18728  Sterimol/B1: 2.31322  Sterimol/B2: 3.1863  Sterimol/B3: 6.1498
  Sterimol/B4: 8.56117  Sterimol/L: 14.2337 
 
 Surface and Volume Properties
  Accessible surface: 583.981  Positive charged surface: 315.892  Negative charged surface: 260.657  Volume: 355.625
  Hydrophobic surface: 427.203  Hydrophilic surface: 156.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs00472932
AURORAFEINCHEMIE-ZINC05216975