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PUBCHEM-ZINC06017692

 MMsINC code: MMs03493548
Type: Neutral
Formula: C20H23NO5
SMILES:   O(C)c1c(OC)c2c(cc1OC)CC1N(C2)CCc2cc(O)c(O)cc12
InChI:   InChI=1/C20H23NO5/c1-24-18-8-12-6-15-13-9-17(23)16(22)7-11(13)4-5-21(15)10-14(12)19(25-2)20(18)26-3/h7-9,15,22-23H,4-6,10H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -2.81921  SlogP: 3.14094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585117  Sterimol/B1: 2.21202  Sterimol/B2: 3.34025  Sterimol/B3: 3.45797
  Sterimol/B4: 9.11426  Sterimol/L: 16.7651 
 
 Surface and Volume Properties
  Accessible surface: 597.545  Positive charged surface: 480.508  Negative charged surface: 117.036  Volume: 336.125
  Hydrophobic surface: 480.016  Hydrophilic surface: 117.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03493549
PUBCHEM-ZINC06017692