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PUBCHEM-ZINC02048269

 MMsINC code: MMs02865723
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(N)c1cc(O)ccc1
InChI:   InChI=1/C18H23NO4/c1-21-16-9-12(10-17(22-2)18(16)23-3)7-8-15(19)13-5-4-6-14(20)11-13/h4-6,9-11,15,20H,7-8,19H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.87013  SlogP: 3.14607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806975  Sterimol/B1: 2.39883  Sterimol/B2: 3.58626  Sterimol/B3: 4.02746
  Sterimol/B4: 9.43298  Sterimol/L: 16.5071 
 
 Surface and Volume Properties
  Accessible surface: 609.597  Positive charged surface: 462.94  Negative charged surface: 146.656  Volume: 317.625
  Hydrophobic surface: 492.759  Hydrophilic surface: 116.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02865724
PUBCHEM-ZINC02048269