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IFLAB-ZINC02452007

 MMsINC code: MMs01988729
Type: Neutral
Formula: C12H17NO4
SMILES:   O=C1N(CCCC(O)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C12H17NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h8-9H,1-7H2,(H,14,15)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=1.24485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.36858  SlogP: 1.0264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843146  Sterimol/B1: 3.19387  Sterimol/B2: 3.47301  Sterimol/B3: 3.58289
  Sterimol/B4: 4.89298  Sterimol/L: 14.608 
 
 Surface and Volume Properties
  Accessible surface: 452.529  Positive charged surface: 311.348  Negative charged surface: 141.181  Volume: 223.75
  Hydrophobic surface: 284.392  Hydrophilic surface: 168.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01988730
IFLAB-ZINC02452007