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PUBCHEM-ZINC02037002

 MMsINC code: MMs02861612
Type: Neutral
Formula: C22H27NO4
SMILES:   O1C(OCC1C1NCCCC1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H27NO4/c1-24-18-10-6-16(7-11-18)22(17-8-12-19(25-2)13-9-17)26-15-21(27-22)20-5-3-4-14-23-20/h6-13,20-21,23H,3-5,14-15H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.23827  SlogP: 3.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143181  Sterimol/B1: 2.24284  Sterimol/B2: 3.91501  Sterimol/B3: 4.65031
  Sterimol/B4: 12.4453  Sterimol/L: 15.3265 
 
 Surface and Volume Properties
  Accessible surface: 650.545  Positive charged surface: 508.991  Negative charged surface: 141.555  Volume: 368.25
  Hydrophobic surface: 616.746  Hydrophilic surface: 33.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02861613
PUBCHEM-ZINC02037002