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PEPTECH-ZINC02386807

 MMsINC code: MMs02616447
Type: Neutral
Formula: C10H18N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)N)CC(O)=O
InChI:   InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(4-7(11)13)5-8(14)15/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=11.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.263 g/mol  logS: -0.8598  SlogP: 0.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152837  Sterimol/B1: 2.17568  Sterimol/B2: 4.15176  Sterimol/B3: 4.32436
  Sterimol/B4: 7.21506  Sterimol/L: 10.9548 
 
 Surface and Volume Properties
  Accessible surface: 461.522  Positive charged surface: 316.453  Negative charged surface: 145.069  Volume: 226.125
  Hydrophobic surface: 197.485  Hydrophilic surface: 264.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02616448
PEPTECH-ZINC02386807