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IBS-ZINC02104192

 MMsINC code: MMs01785811
Type: Neutral
Formula: C20H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCC)C(O)=O)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C20H25NO6/c1-4-6-13-10-18(22)27-17-11-14(8-9-15(13)17)26-12(3)19(23)21-16(7-5-2)20(24)25/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -5.72204  SlogP: 2.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473467  Sterimol/B1: 3.29665  Sterimol/B2: 3.34191  Sterimol/B3: 4.48343
  Sterimol/B4: 6.94043  Sterimol/L: 19.9123 
 
 Surface and Volume Properties
  Accessible surface: 664.73  Positive charged surface: 409.509  Negative charged surface: 255.221  Volume: 359.5
  Hydrophobic surface: 409.384  Hydrophilic surface: 255.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01785812
IBS-ZINC02104192