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PUBCHEM-ZINC06293153

 MMsINC code: MMs03660632
Type: Neutral
Formula: C17H27NO4
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(O)=O)CC1CC1
InChI:   InChI=1/C17H27NO4/c19-16(14-5-1-2-6-15(14)17(20)21)18(10-12-7-8-12)11-13-4-3-9-22-13/h12-15H,1-11H2,(H,20,21)/t13-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.07247  SlogP: 2.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233645  Sterimol/B1: 2.45165  Sterimol/B2: 3.1977  Sterimol/B3: 6.91364
  Sterimol/B4: 7.28995  Sterimol/L: 13.8194 
 
 Surface and Volume Properties
  Accessible surface: 559.515  Positive charged surface: 427.383  Negative charged surface: 132.132  Volume: 311.375
  Hydrophobic surface: 430.885  Hydrophilic surface: 128.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03660633
PUBCHEM-ZINC06293153