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ACROSORGANICS-ZINC02570093

 MMsINC code: MMs00014640
Type: Ionized
Formula: C11H18NO+
SMILES:   O(Cc1ccccc1)CC([NH3+])CC
InChI:   InChI=1/C11H17NO/c1-2-11(12)9-13-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.69703  SlogP: 1.4901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101985  Sterimol/B1: 2.70442  Sterimol/B2: 3.5425  Sterimol/B3: 3.74689
  Sterimol/B4: 4.20345  Sterimol/L: 14.4116 
 
 Surface and Volume Properties
  Accessible surface: 444.113  Positive charged surface: 325.232  Negative charged surface: 118.881  Volume: 204.75
  Hydrophobic surface: 362.475  Hydrophilic surface: 81.638
 
 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:


MMs00014639
ACROSORGANICS-ZINC02570093