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PEPTECH-ZINC04241556

 MMsINC code: MMs02617333
Type: Neutral
Formula: C13H21NO4
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)CC=C
InChI:   InChI=1/C13H21NO4/c1-5-6-9-7-10(11(15)16)14(8-9)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=42.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.314 g/mol  logS: -2.1434  SlogP: 2.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10731  Sterimol/B1: 2.3615  Sterimol/B2: 4.85875  Sterimol/B3: 4.97942
  Sterimol/B4: 5.86137  Sterimol/L: 13.4982 
 
 Surface and Volume Properties
  Accessible surface: 504.873  Positive charged surface: 337.872  Negative charged surface: 167.001  Volume: 254.875
  Hydrophobic surface: 307.992  Hydrophilic surface: 196.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02617334
PEPTECH-ZINC04241556