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NCID-ZINC01701322

 MMsINC code: MMs02330912
Type: Neutral
Formula: C15H25NO3
SMILES:   Oc1ccc(cc1CN(CCO)CCO)C(CC)C
InChI:   InChI=1/C15H25NO3/c1-3-12(2)13-4-5-15(19)14(10-13)11-16(6-8-17)7-9-18/h4-5,10,12,17-19H,3,6-9,11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.50888  SlogP: 1.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981305  Sterimol/B1: 2.81301  Sterimol/B2: 3.61307  Sterimol/B3: 4.32892
  Sterimol/B4: 6.06386  Sterimol/L: 15.2109 
 
 Surface and Volume Properties
  Accessible surface: 517.295  Positive charged surface: 408.815  Negative charged surface: 108.48  Volume: 279.125
  Hydrophobic surface: 350.801  Hydrophilic surface: 166.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02330913
NCID-ZINC01701322