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IBS-ZINC02148089

 MMsINC code: MMs01795358
Type: Neutral
Formula: C20H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C20H25NO6/c1-5-6-7-16(19(23)24)21-18(22)13(4)26-14-8-9-15-11(2)12(3)20(25)27-17(15)10-14/h8-10,13,16H,5-7H2,1-4H3,(H,21,22)(H,23,24)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -5.22377  SlogP: 2.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561023  Sterimol/B1: 2.1305  Sterimol/B2: 3.01154  Sterimol/B3: 4.96915
  Sterimol/B4: 8.06759  Sterimol/L: 18.7501 
 
 Surface and Volume Properties
  Accessible surface: 668.343  Positive charged surface: 413.905  Negative charged surface: 254.438  Volume: 357
  Hydrophobic surface: 442.138  Hydrophilic surface: 226.205
 
 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


MMs01795359
IBS-ZINC02148089