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ACROSORGANICS-ZINC02572716

 MMsINC code: MMs00014703
Type: Ionized
Formula: C11H24NO2+
SMILES:   O(C(C)(C)C)C(=O)CC([NH3+])CC(C)C
InChI:   InChI=1/C11H23NO2/c1-8(2)6-9(12)7-10(13)14-11(3,4)5/h8-9H,6-7,12H2,1-5H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.95753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -2.08865  SlogP: 1.3748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100743  Sterimol/B1: 2.77281  Sterimol/B2: 3.30039  Sterimol/B3: 3.78393
  Sterimol/B4: 4.23469  Sterimol/L: 14.5256 
 
 Surface and Volume Properties
  Accessible surface: 472.677  Positive charged surface: 367.463  Negative charged surface: 105.214  Volume: 228.5
  Hydrophobic surface: 326.368  Hydrophilic surface: 146.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00014702
ACROSORGANICS-ZINC02572716