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PUBCHEM-ZINC01532356

 MMsINC code: MMs02813580
Type: Neutral
Formula: C16H25NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C16H25NO3/c1-3-17(4-2)11-8-12-20-16(19)15(13-18)14-9-6-5-7-10-14/h5-7,9-10,15,18H,3-4,8,11-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.25418  SlogP: 2.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660516  Sterimol/B1: 2.2376  Sterimol/B2: 3.42548  Sterimol/B3: 4.3779
  Sterimol/B4: 6.31498  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 585.615  Positive charged surface: 425.975  Negative charged surface: 159.639  Volume: 297
  Hydrophobic surface: 468.826  Hydrophilic surface: 116.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02813581
PUBCHEM-ZINC01532356