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IBS-ZINC02104194

 MMsINC code: MMs01785814
Type: Ionized
Formula: C20H24NO6-
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)/p-1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.413 g/mol  logS: -5.98249  SlogP: 1.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778109  Sterimol/B1: 2.73664  Sterimol/B2: 4.08505  Sterimol/B3: 6.12445
  Sterimol/B4: 6.44189  Sterimol/L: 19.03 
 
 Surface and Volume Properties
  Accessible surface: 672.346  Positive charged surface: 404.731  Negative charged surface: 267.615  Volume: 360.375
  Hydrophobic surface: 428.938  Hydrophilic surface: 243.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01785813
IBS-ZINC02104194