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IBS-ZINC02154072

 MMsINC code: MMs01796441
Type: Neutral
Formula: C20H33NO4
SMILES:   O1C2C(C(CNCCCOCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C20H33NO4/c1-4-24-10-6-9-21-12-15-17-16(25-19(15)23)11-14-8-5-7-13(2)20(14,3)18(17)22/h8,13,15-18,21-22H,4-7,9-12H2,1-3H3/t13-,15-,16-,17+,18-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=103.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.487 g/mol  logS: -2.29722  SlogP: 2.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700434  Sterimol/B1: 3.98729  Sterimol/B2: 4.23511  Sterimol/B3: 4.55784
  Sterimol/B4: 5.98825  Sterimol/L: 18.9045 
 
 Surface and Volume Properties
  Accessible surface: 629.39  Positive charged surface: 476.121  Negative charged surface: 153.269  Volume: 356.25
  Hydrophobic surface: 466.372  Hydrophilic surface: 163.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01796442
IBS-ZINC02154072