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PUBCHEM-ZINC06361379

 MMsINC code: MMs03686888
Type: Neutral
Formula: C23H36N2O5
SMILES:   O1CC2(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC1(CCCC1)CO)CCCC2
InChI:   InChI=1/C23H36N2O5/c26-16-22(11-5-6-12-22)24-19(27)15-18-9-3-1-2-4-10-20(28)30-17-23(25-21(18)29)13-7-8-14-23/h1,3,18,26H,2,4-17H2,(H,24,27)(H,25,29)/b3-1+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=103.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.55 g/mol  logS: -2.50719  SlogP: 2.5164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118913  Sterimol/B1: 2.50355  Sterimol/B2: 2.52711  Sterimol/B3: 5.59537
  Sterimol/B4: 10.1485  Sterimol/L: 15.7463 
 
 Surface and Volume Properties
  Accessible surface: 683.811  Positive charged surface: 510.673  Negative charged surface: 173.138  Volume: 416.625
  Hydrophobic surface: 557.621  Hydrophilic surface: 126.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.