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NCID-ZINC04991229

 MMsINC code: MMs02425089
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)=121.988 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: 0.261642  Sterimol/B1: 2.33003  Sterimol/B2: 3.74019  Sterimol/B3: 4.88496
  Sterimol/B4: 7.9024  Sterimol/L: 12.4958 
 
 Surface and Volume Properties
  Accessible surface: 531.721  Positive charged surface: 454.693  Negative charged surface: 77.0278  Volume: 301.75
  Hydrophobic surface: 448.386  Hydrophilic surface: 83.335
 
 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


MMs02425090
NCID-ZINC04991229