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IBS-ZINC02118309

 MMsINC code: MMs01789401
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CNC(CC)CO)C1=O
InChI:   InChI=1/C19H31NO4/c1-3-12(10-21)20-9-14-13-7-16-18(2,8-15(13)24-17(14)22)5-4-6-19(16)11-23-19/h12-16,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -2.65308  SlogP: 1.8739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128905  Sterimol/B1: 2.5977  Sterimol/B2: 2.91273  Sterimol/B3: 5.42408
  Sterimol/B4: 7.1774  Sterimol/L: 14.7099 
 
 Surface and Volume Properties
  Accessible surface: 574.873  Positive charged surface: 407.856  Negative charged surface: 167.017  Volume: 337.5
  Hydrophobic surface: 407.214  Hydrophilic surface: 167.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01789402
IBS-ZINC02118309