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PUBCHEM-ZINC06408929

 MMsINC code: MMs03712497
Type: Neutral
Formula: C20H32N2O5
SMILES:   O(C(CNC(=O)C(CC=C)CC(=O)N1CCCC1CO)C)C(=O)CCC=C
InChI:   InChI=1/C20H32N2O5/c1-4-6-10-19(25)27-15(3)13-21-20(26)16(8-5-2)12-18(24)22-11-7-9-17(22)14-23/h4-5,15-17,23H,1-2,6-14H2,3H3,(H,21,26)/t15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=51.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -2.44533  SlogP: 1.5662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160557  Sterimol/B1: 2.30762  Sterimol/B2: 2.5445  Sterimol/B3: 8.16965
  Sterimol/B4: 8.6862  Sterimol/L: 18.3722 
 
 Surface and Volume Properties
  Accessible surface: 738.448  Positive charged surface: 521.847  Negative charged surface: 216.601  Volume: 387.75
  Hydrophobic surface: 507.563  Hydrophilic surface: 230.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.