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PUBCHEM-ZINC03651968

 MMsINC code: MMs03034318
Type: Neutral
Formula: C17H27NO4
SMILES:   O(CC(O)CNC(C)(C)C)c1c2c(ccc1)C(O)(O)CCC2
InChI:   InChI=1/C17H27NO4/c1-16(2,3)18-10-12(19)11-22-15-8-4-7-14-13(15)6-5-9-17(14,20)21/h4,7-8,12,18-21H,5-6,9-11H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.19314  SlogP: 1.59957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428497  Sterimol/B1: 2.36298  Sterimol/B2: 4.49135  Sterimol/B3: 4.87695
  Sterimol/B4: 5.41628  Sterimol/L: 17.1784 
 
 Surface and Volume Properties
  Accessible surface: 582.636  Positive charged surface: 403.491  Negative charged surface: 179.146  Volume: 311
  Hydrophobic surface: 396.524  Hydrophilic surface: 186.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03034319
PUBCHEM-ZINC03651968