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IFLAB-ZINC02451839

 MMsINC code: MMs01988696
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CC(O)CNC(CC)C)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO2/c1-5-13(4)16-9-14(17)10-18-15-7-6-11(2)8-12(15)3/h6-8,13-14,16-17H,5,9-10H2,1-4H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.49024  SlogP: 2.43124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586288  Sterimol/B1: 2.21326  Sterimol/B2: 3.77726  Sterimol/B3: 4.95271
  Sterimol/B4: 5.49728  Sterimol/L: 16.9304 
 
 Surface and Volume Properties
  Accessible surface: 553.362  Positive charged surface: 388.681  Negative charged surface: 164.682  Volume: 278.875
  Hydrophobic surface: 461.603  Hydrophilic surface: 91.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01988697
IFLAB-ZINC02451839