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IFLAB-ZINC03881210

 MMsINC code: MMs02006243
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(=O)C(N(CC)CC)CC(OCC)=O)CC
InChI:   InChI=1/C12H23NO4/c1-5-13(6-2)10(12(15)17-8-4)9-11(14)16-7-3/h10H,5-9H2,1-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.49553  SlogP: 1.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187865  Sterimol/B1: 2.20574  Sterimol/B2: 2.34447  Sterimol/B3: 6.41252
  Sterimol/B4: 6.94716  Sterimol/L: 15.3084 
 
 Surface and Volume Properties
  Accessible surface: 512.613  Positive charged surface: 396.67  Negative charged surface: 115.943  Volume: 250.5
  Hydrophobic surface: 395.062  Hydrophilic surface: 117.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02006244
IFLAB-ZINC03881210