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NCID-ZINC04772994

 MMsINC code: MMs02403179
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C)c1cc2c(cc1OC)CC1N(CCc3cc(OC)c(OC)cc13)C2C
InChI:   InChI=1/C22H27NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h9-13,18H,6-8H2,1-5H3/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -3.9207  SlogP: 4.12844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040232  Sterimol/B1: 2.34251  Sterimol/B2: 2.94111  Sterimol/B3: 3.61357
  Sterimol/B4: 9.1192  Sterimol/L: 18.1748 
 
 Surface and Volume Properties
  Accessible surface: 633.855  Positive charged surface: 530.104  Negative charged surface: 103.751  Volume: 362.375
  Hydrophobic surface: 580.477  Hydrophilic surface: 53.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02403180
NCID-ZINC04772994