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PUBCHEM-ZINC01436071

 MMsINC code: MMs02805398
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CC(O)=O
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.34748  SlogP: 2.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1474  Sterimol/B1: 2.6987  Sterimol/B2: 4.26287  Sterimol/B3: 4.91496
  Sterimol/B4: 5.20943  Sterimol/L: 12.0332 
 
 Surface and Volume Properties
  Accessible surface: 454.195  Positive charged surface: 333.275  Negative charged surface: 120.92  Volume: 237.875
  Hydrophobic surface: 325.675  Hydrophilic surface: 128.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02805399
PUBCHEM-ZINC01436071