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PUBCHEM-ZINC04480345

 MMsINC code: MMs03125162
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C2C(C3OC34C(C2)(CCCC4C)C)C(CNC(CC)CO)C1=O
InChI:   InChI=1/C19H31NO4/c1-4-12(10-21)20-9-13-15-14(23-17(13)22)8-18(3)7-5-6-11(2)19(18)16(15)24-19/h11-16,20-21H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,16+,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=100.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -2.46507  SlogP: 1.8723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114694  Sterimol/B1: 2.36503  Sterimol/B2: 3.69202  Sterimol/B3: 4.52628
  Sterimol/B4: 7.7015  Sterimol/L: 14.6908 
 
 Surface and Volume Properties
  Accessible surface: 572.376  Positive charged surface: 404.438  Negative charged surface: 167.938  Volume: 337.375
  Hydrophobic surface: 392.54  Hydrophilic surface: 179.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03125163
PUBCHEM-ZINC04480345