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PEPTECH-ZINC04241556

 MMsINC code: MMs02617334
Type: Ionized
Formula: C13H20NO4-
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)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=37.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.306 g/mol  logS: -2.40385  SlogP: 0.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112641  Sterimol/B1: 2.70498  Sterimol/B2: 4.91648  Sterimol/B3: 4.92058
  Sterimol/B4: 5.91319  Sterimol/L: 13.4079 
 
 Surface and Volume Properties
  Accessible surface: 501.877  Positive charged surface: 315.629  Negative charged surface: 186.248  Volume: 254.375
  Hydrophobic surface: 310.491  Hydrophilic surface: 191.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02617333
PEPTECH-ZINC04241556