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NCID-ZINC01726603

 MMsINC code: MMs02350318
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1ccc(cc1)CNCCCCO
InChI:   InChI=1/C12H19NO2/c1-15-12-6-4-11(5-7-12)10-13-8-2-3-9-14/h4-7,13-14H,2-3,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.37676  SlogP: 1.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524629  Sterimol/B1: 2.38673  Sterimol/B2: 2.77013  Sterimol/B3: 3.9313
  Sterimol/B4: 5.02467  Sterimol/L: 17.4237 
 
 Surface and Volume Properties
  Accessible surface: 485.477  Positive charged surface: 377.367  Negative charged surface: 108.109  Volume: 223.75
  Hydrophobic surface: 400.542  Hydrophilic surface: 84.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02350319
NCID-ZINC01726603