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FDA-ZINC03831304

 MMsINC code: MMs01727221
Type: Ionized
Formula: C12H18NO+
SMILES:   O1CC[NH+](C)C(C)C1c1ccccc1
InChI:   InChI=1/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.85063  SlogP: 0.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165479  Sterimol/B1: 1.969  Sterimol/B2: 3.18945  Sterimol/B3: 4.82894
  Sterimol/B4: 5.21376  Sterimol/L: 12.5356 
 
 Surface and Volume Properties
  Accessible surface: 409.728  Positive charged surface: 311.501  Negative charged surface: 98.2276  Volume: 213.25
  Hydrophobic surface: 353.788  Hydrophilic surface: 55.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01727220
FDA-ZINC03831304