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PUBCHEM-ZINC05977112

 MMsINC code: MMs03472532
Type: Neutral
Formula: C13H25NO3
SMILES:   O(C(C)C)C(=O)C(O)C(N)CC1CCCCC1
InChI:   InChI=1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.347 g/mol  logS: -3.14499  SlogP: 1.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102883  Sterimol/B1: 2.08701  Sterimol/B2: 3.30877  Sterimol/B3: 3.95612
  Sterimol/B4: 5.81604  Sterimol/L: 14.8706 
 
 Surface and Volume Properties
  Accessible surface: 496.259  Positive charged surface: 375.831  Negative charged surface: 120.428  Volume: 254.125
  Hydrophobic surface: 350.852  Hydrophilic surface: 145.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03472533
PUBCHEM-ZINC05977112