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MAYBRIDGE-ZINC04287585

 MMsINC code: MMs02162932
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC1(CCCCC1)C(O)=O
InChI:   InChI=1/C12H21NO4/c1-11(2,3)17-10(16)13-12(9(14)15)7-5-4-6-8-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=49.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -2.28854  SlogP: 2.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154023  Sterimol/B1: 2.35049  Sterimol/B2: 2.99185  Sterimol/B3: 4.67161
  Sterimol/B4: 5.9835  Sterimol/L: 12.2728 
 
 Surface and Volume Properties
  Accessible surface: 451.718  Positive charged surface: 322.716  Negative charged surface: 129.001  Volume: 238.25
  Hydrophobic surface: 302.408  Hydrophilic surface: 149.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02162933
MAYBRIDGE-ZINC04287585