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ACROSORGANICS-ZINC00057062

 MMsINC code: MMs00003378
Type: Ionized
Formula: C11H18NO+
SMILES:   O(CC([NH3+])C)c1c(cccc1C)C
InChI:   InChI=1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.75038  SlogP: 1.31264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811961  Sterimol/B1: 2.2964  Sterimol/B2: 2.36067  Sterimol/B3: 3.33663
  Sterimol/B4: 7.24181  Sterimol/L: 11.8487 
 
 Surface and Volume Properties
  Accessible surface: 397.838  Positive charged surface: 284.918  Negative charged surface: 112.92  Volume: 204.75
  Hydrophobic surface: 322.976  Hydrophilic surface: 74.862
 
 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:


MMs00003377
ACROSORGANICS-ZINC00057062