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AURORAFEINCHEMIE-ZINC02122729

 MMsINC code: MMs00450864
Type: Neutral
Formula: C20H24N2O7
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NCC(=O)NC(C(C)C)C(O)=O)C1=O
InChI:   InChI=1/C20H24N2O7/c1-10(2)18(19(25)26)22-17(24)9-21-16(23)8-14-11(3)13-6-5-12(28-4)7-15(13)29-20(14)27/h5-7,10,18H,8-9H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.419 g/mol  logS: -4.11502  SlogP: 1.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410911  Sterimol/B1: 2.5432  Sterimol/B2: 2.87064  Sterimol/B3: 5.34699
  Sterimol/B4: 6.45265  Sterimol/L: 21.7938 
 
 Surface and Volume Properties
  Accessible surface: 683.193  Positive charged surface: 446.538  Negative charged surface: 236.655  Volume: 370.5
  Hydrophobic surface: 424.504  Hydrophilic surface: 258.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00450865
AURORAFEINCHEMIE-ZINC02122729