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PUBCHEM-ZINC05840346

 MMsINC code: MMs03410444
Type: Neutral
Formula: C15H29NO4
SMILES:   OC1C(O)C(O)CN(CCCC2CCCCC2)C1CO
InChI:   InChI=1/C15H29NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h11-15,17-20H,1-10H2/t12-,13+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.4 g/mol  logS: -2.34537  SlogP: 0.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824223  Sterimol/B1: 3.29839  Sterimol/B2: 4.5389  Sterimol/B3: 4.81112
  Sterimol/B4: 4.90828  Sterimol/L: 15.5936 
 
 Surface and Volume Properties
  Accessible surface: 543.337  Positive charged surface: 446.903  Negative charged surface: 96.4334  Volume: 289.375
  Hydrophobic surface: 373.604  Hydrophilic surface: 169.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03410445
PUBCHEM-ZINC05840346