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PUBCHEM-ZINC02029624

 MMsINC code: MMs02858667
Type: Neutral
Formula: C15H23NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(NC)CC=C
InChI:   InChI=1/C15H23NO3/c1-6-7-12(16-2)8-11-9-13(17-3)15(19-5)14(10-11)18-4/h6,9-10,12,16H,1,7-8H2,2-5H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.02959  SlogP: 2.41897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599077  Sterimol/B1: 3.05878  Sterimol/B2: 3.13514  Sterimol/B3: 4.16524
  Sterimol/B4: 7.61426  Sterimol/L: 15.3121 
 
 Surface and Volume Properties
  Accessible surface: 524.73  Positive charged surface: 427.074  Negative charged surface: 97.6567  Volume: 278.625
  Hydrophobic surface: 444.325  Hydrophilic surface: 80.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02858668
PUBCHEM-ZINC02029624