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ENAMINE-ZINC04207400

 MMsINC code: MMs01534991
Type: Ionized
Formula: C11H18NO+
SMILES:   O(C)c1ccc(cc1)C([NH3+])C(C)C
InChI:   InChI=1/C11H17NO/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8,11H,12H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.80654  SlogP: 1.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144526  Sterimol/B1: 2.91902  Sterimol/B2: 3.82135  Sterimol/B3: 4.25626
  Sterimol/B4: 4.27662  Sterimol/L: 13.3054 
 
 Surface and Volume Properties
  Accessible surface: 412.743  Positive charged surface: 323.469  Negative charged surface: 89.2744  Volume: 202.875
  Hydrophobic surface: 315.449  Hydrophilic surface: 97.294
 
 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:


MMs01534990
ENAMINE-ZINC04207400