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IFLAB-ZINC04482955

 MMsINC code: MMs02053636
Type: Neutral
Formula: C22H21NO5
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(CCC(O)=O)C(O)=O)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C22H21NO5/c1-13-3-6-15(7-4-13)20-12-18(16-11-14(2)5-9-19(16)28-20)23-17(22(26)27)8-10-21(24)25/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)/b23-18+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -5.66647  SlogP: 3.84404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166401  Sterimol/B1: 5.13  Sterimol/B2: 5.39015  Sterimol/B3: 6.04485
  Sterimol/B4: 6.80645  Sterimol/L: 15.5301 
 
 Surface and Volume Properties
  Accessible surface: 666.164  Positive charged surface: 392.07  Negative charged surface: 274.094  Volume: 361.625
  Hydrophobic surface: 474.786  Hydrophilic surface: 191.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02053637
IFLAB-ZINC04482955