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NCID-ZINC04991227

 MMsINC code: MMs02425085
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)C1C=C2C3N(CC2)Cc2cc(OC)c(OC)cc2C3C1O
InChI:   InChI=1/C18H23NO4/c1-21-13-7-11-9-19-5-4-10-6-15(23-3)18(20)16(17(10)19)12(11)8-14(13)22-2/h6-8,15-18,20H,4-5,9H2,1-3H3/t15-,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.05063  SlogP: 1.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261842  Sterimol/B1: 2.13846  Sterimol/B2: 3.56197  Sterimol/B3: 5.03225
  Sterimol/B4: 8.4483  Sterimol/L: 12.289 
 
 Surface and Volume Properties
  Accessible surface: 524.293  Positive charged surface: 455.796  Negative charged surface: 68.4962  Volume: 302.75
  Hydrophobic surface: 457.217  Hydrophilic surface: 67.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02425086
NCID-ZINC04991227