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PUBCHEM-ZINC02981083

 MMsINC code: MMs02973293
Type: Neutral
Formula: C15H25NO3
SMILES:   O(CCOCCNCCCC)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO3/c1-3-4-8-16-9-10-18-11-12-19-15-7-5-6-14(13-15)17-2/h5-7,13,16H,3-4,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.43942  SlogP: 2.4803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742154  Sterimol/B1: 2.20091  Sterimol/B2: 3.35023  Sterimol/B3: 4.5001
  Sterimol/B4: 7.90491  Sterimol/L: 17.4939 
 
 Surface and Volume Properties
  Accessible surface: 599.453  Positive charged surface: 482.855  Negative charged surface: 116.597  Volume: 286
  Hydrophobic surface: 541.154  Hydrophilic surface: 58.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02973294
PUBCHEM-ZINC02981083