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PUBCHEM-ZINC06500080

 MMsINC code: MMs03769540
Type: Neutral
Formula: C12H19NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NC(CC)C
InChI:   InChI=1/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=27.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.287 g/mol  logS: -0.97196  SlogP: 0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965916  Sterimol/B1: 2.49718  Sterimol/B2: 3.07127  Sterimol/B3: 3.88261
  Sterimol/B4: 5.94906  Sterimol/L: 12.374 
 
 Surface and Volume Properties
  Accessible surface: 455.389  Positive charged surface: 309.985  Negative charged surface: 145.403  Volume: 233
  Hydrophobic surface: 273.112  Hydrophilic surface: 182.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03769541
PUBCHEM-ZINC06500080