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IBS-ZINC06624222

 MMsINC code: MMs01958227
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C24H21NO6/c1-12-9-17-20(22-19(12)13(2)11-30-22)14(3)16(24(29)31-17)10-18(26)25-21(23(27)28)15-7-5-4-6-8-15/h4-9,11,21H,10H2,1-3H3,(H,25,26)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -7.00894  SlogP: 4.16984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539251  Sterimol/B1: 3.22035  Sterimol/B2: 3.71764  Sterimol/B3: 4.38157
  Sterimol/B4: 6.47437  Sterimol/L: 19.0408 
 
 Surface and Volume Properties
  Accessible surface: 682.775  Positive charged surface: 378.031  Negative charged surface: 298.969  Volume: 381.875
  Hydrophobic surface: 524.982  Hydrophilic surface: 157.793
 
 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


MMs01958228
IBS-ZINC06624222