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PUBCHEM-ZINC06453533

 MMsINC code: MMs03741981
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1c(OC)c2c(cc1O)C13C(N(C2)CC1)CC(OC)C=C3
InChI:   InChI=1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.27781  SlogP: 2.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155278  Sterimol/B1: 2.69511  Sterimol/B2: 3.14514  Sterimol/B3: 4.87013
  Sterimol/B4: 6.98875  Sterimol/L: 14.5147 
 
 Surface and Volume Properties
  Accessible surface: 538.323  Positive charged surface: 453.673  Negative charged surface: 84.6501  Volume: 305.125
  Hydrophobic surface: 448.361  Hydrophilic surface: 89.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03741982
PUBCHEM-ZINC06453533