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ACROSORGANICS-ZINC01081347

 MMsINC code: MMs00008543
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC1CCCC1C(O)=O
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=20.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.32803  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102271  Sterimol/B1: 2.39408  Sterimol/B2: 3.30551  Sterimol/B3: 4.02139
  Sterimol/B4: 5.12431  Sterimol/L: 13.0147 
 
 Surface and Volume Properties
  Accessible surface: 439.201  Positive charged surface: 309.2  Negative charged surface: 130.001  Volume: 222.625
  Hydrophobic surface: 289.023  Hydrophilic surface: 150.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00008544
ACROSORGANICS-ZINC01081347