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PUBCHEM-ZINC05832891

 MMsINC code: MMs03406410
Type: Neutral
Formula: C12H19NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NCC(C)C
InChI:   InChI=1/C12H19NO4/c1-6(2)5-13-11(14)9-7-3-4-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t7-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.287 g/mol  logS: -0.84652  SlogP: 0.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718557  Sterimol/B1: 3.24059  Sterimol/B2: 3.43399  Sterimol/B3: 3.59397
  Sterimol/B4: 5.10067  Sterimol/L: 13.6415 
 
 Surface and Volume Properties
  Accessible surface: 456.853  Positive charged surface: 316.232  Negative charged surface: 140.621  Volume: 228.75
  Hydrophobic surface: 271.241  Hydrophilic surface: 185.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03406411
PUBCHEM-ZINC05832891