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CHEMBLOCK-ZINC00034502

 MMsINC code: MMs00486765
Type: Neutral
Formula: C20H25NO4
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1cc(OC)ccc1O
InChI:   InChI=1/C20H25NO4/c1-4-24-18-10-13-8-9-21-20(15(13)12-19(18)25-5-2)16-11-14(23-3)6-7-17(16)22/h6-7,10-12,20-22H,4-5,8-9H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.52076  SlogP: 3.52877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174642  Sterimol/B1: 3.431  Sterimol/B2: 6.09714  Sterimol/B3: 6.24792
  Sterimol/B4: 6.67018  Sterimol/L: 16.1531 
 
 Surface and Volume Properties
  Accessible surface: 614.821  Positive charged surface: 469.282  Negative charged surface: 145.538  Volume: 339.125
  Hydrophobic surface: 499.235  Hydrophilic surface: 115.586
 
 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


MMs00486766
CHEMBLOCK-ZINC00034502