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PUBCHEM-ZINC05113053

 MMsINC code: MMs03201443
Type: Neutral
Formula: C18H35NO5
SMILES:   OC1C(O)C(NC1CCCCCCCCC(=O)CCCCO)CO
InChI:   InChI=1/C18H35NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h15-21,23-24H,1-13H2/t15-,16-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=59.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.48 g/mol  logS: -1.86108  SlogP: 0.8934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212026  Sterimol/B1: 2.51232  Sterimol/B2: 3.80131  Sterimol/B3: 4.25896
  Sterimol/B4: 5.84264  Sterimol/L: 23.9839 
 
 Surface and Volume Properties
  Accessible surface: 712.929  Positive charged surface: 576.284  Negative charged surface: 136.645  Volume: 358.5
  Hydrophobic surface: 471.5  Hydrophilic surface: 241.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03201444
PUBCHEM-ZINC05113053