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PUBCHEM-ZINC03705568

 MMsINC code: MMs03051342
Type: Ionized
Formula: C11H18NO+
SMILES:   O(CC)c1cc(C)c(cc1)C([NH3+])C
InChI:   InChI=1/C11H17NO/c1-4-13-10-5-6-11(9(3)12)8(2)7-10/h5-7,9H,4,12H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -2.20413  SlogP: 1.79212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695912  Sterimol/B1: 3.16805  Sterimol/B2: 3.50954  Sterimol/B3: 3.76865
  Sterimol/B4: 4.95917  Sterimol/L: 13.2874 
 
 Surface and Volume Properties
  Accessible surface: 426.169  Positive charged surface: 312.137  Negative charged surface: 114.033  Volume: 204.25
  Hydrophobic surface: 320.104  Hydrophilic surface: 106.065
 
 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:


MMs03051341
PUBCHEM-ZINC03705568