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AURORAFEINCHEMIE-ZINC04084902

 MMsINC code: MMs00467901
Type: Neutral
Formula: C19H31NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNC(CC)CO)C1=O
InChI:   InChI=1/C19H31NO3/c1-4-13(11-21)20-10-15-14-8-16-12(2)6-5-7-19(16,3)9-17(14)23-18(15)22/h13-17,20-21H,2,4-11H2,1,3H3/t13-,14+,15+,16-,17+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -3.48152  SlogP: 2.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717514  Sterimol/B1: 2.34954  Sterimol/B2: 2.84391  Sterimol/B3: 4.37713
  Sterimol/B4: 6.47662  Sterimol/L: 16.2019 
 
 Surface and Volume Properties
  Accessible surface: 565.503  Positive charged surface: 424.86  Negative charged surface: 140.643  Volume: 330.375
  Hydrophobic surface: 403.891  Hydrophilic surface: 161.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00467902
AURORAFEINCHEMIE-ZINC04084902