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PUBCHEM-ZINC05453573

 MMsINC code: MMs03273589
Type: Neutral
Formula: C15H29NO4
SMILES:   O(C)C1(CCCCC1)C(OCC(O)CN(CC)CC)=O
InChI:   InChI=1/C15H29NO4/c1-4-16(5-2)11-13(17)12-20-14(18)15(19-3)9-7-6-8-10-15/h13,17H,4-12H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=74.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.4 g/mol  logS: -1.96226  SlogP: 1.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625801  Sterimol/B1: 2.01523  Sterimol/B2: 3.47875  Sterimol/B3: 4.40824
  Sterimol/B4: 6.58379  Sterimol/L: 16.2867 
 
 Surface and Volume Properties
  Accessible surface: 565.989  Positive charged surface: 444.523  Negative charged surface: 121.466  Volume: 300.875
  Hydrophobic surface: 459.566  Hydrophilic surface: 106.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03273590
PUBCHEM-ZINC05453573