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IBS-ZINC02092962

 MMsINC code: MMs01782768
Type: Neutral
Formula: C20H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NCCCCCC(O)=O)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C20H25NO6/c1-12-13(2)20(25)27-17-11-15(8-9-16(12)17)26-14(3)19(24)21-10-6-4-5-7-18(22)23/h8-9,11,14H,4-7,10H2,1-3H3,(H,21,24)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -4.15158  SlogP: 2.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219953  Sterimol/B1: 2.4204  Sterimol/B2: 3.81094  Sterimol/B3: 4.8367
  Sterimol/B4: 6.11515  Sterimol/L: 22.8189 
 
 Surface and Volume Properties
  Accessible surface: 681.783  Positive charged surface: 440.661  Negative charged surface: 241.122  Volume: 360.5
  Hydrophobic surface: 457.935  Hydrophilic surface: 223.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01782769
IBS-ZINC02092962