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NCID-ZINC01567610

 MMsINC code: MMs02228642
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1cc(ccc1)CC(N)CCCO
InChI:   InChI=1/C12H19NO2/c1-15-12-6-2-4-10(9-12)8-11(13)5-3-7-14/h2,4,6,9,11,14H,3,5,7-8,13H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.36265  SlogP: 1.33747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531226  Sterimol/B1: 2.41652  Sterimol/B2: 2.71315  Sterimol/B3: 3.70623
  Sterimol/B4: 5.60396  Sterimol/L: 15.6237 
 
 Surface and Volume Properties
  Accessible surface: 459.431  Positive charged surface: 349.508  Negative charged surface: 109.923  Volume: 224.875
  Hydrophobic surface: 358.308  Hydrophilic surface: 101.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02228643
NCID-ZINC01567610