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IBS-ZINC02157249

 MMsINC code: MMs01797015
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C24H21NO6/c1-13-12-30-19-11-20-18(10-17(13)19)14(2)16(24(29)31-20)8-9-21(26)25-22(23(27)28)15-6-4-3-5-7-15/h3-7,10-12,22H,8-9H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -6.41694  SlogP: 4.25152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055568  Sterimol/B1: 2.32658  Sterimol/B2: 3.51697  Sterimol/B3: 5.06506
  Sterimol/B4: 7.80427  Sterimol/L: 19.69 
 
 Surface and Volume Properties
  Accessible surface: 696.417  Positive charged surface: 370.497  Negative charged surface: 320.114  Volume: 386
  Hydrophobic surface: 515.968  Hydrophilic surface: 180.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01797016
IBS-ZINC02157249