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FDA-ZINC01530718

 MMsINC code: MMs01725532
Type: Neutral
Formula: C15H25NO3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCOC
InChI:   InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -1.83175  SlogP: 1.61317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411473  Sterimol/B1: 2.0557  Sterimol/B2: 2.69574  Sterimol/B3: 4.93111
  Sterimol/B4: 5.33094  Sterimol/L: 19.9443 
 
 Surface and Volume Properties
  Accessible surface: 583.002  Positive charged surface: 437.633  Negative charged surface: 145.369  Volume: 289.875
  Hydrophobic surface: 466.393  Hydrophilic surface: 116.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725533
FDA-ZINC01530718