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PUBCHEM-ZINC05765909

 MMsINC code: MMs03379308
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C)c1c2c(ccc1OC)C(C1N(C2)CCc2cc(OC)c(OC)cc12)(C)C
InChI:   InChI=1/C23H29NO4/c1-23(2)17-7-8-18(25-3)21(28-6)16(17)13-24-10-9-14-11-19(26-4)20(27-5)12-15(14)22(23)24/h7-8,11-12,22H,9-10,13H2,1-6H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -3.99703  SlogP: 4.47347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107955  Sterimol/B1: 2.02997  Sterimol/B2: 4.42299  Sterimol/B3: 5.7592
  Sterimol/B4: 6.04622  Sterimol/L: 18.3106 
 
 Surface and Volume Properties
  Accessible surface: 629.728  Positive charged surface: 525.339  Negative charged surface: 104.389  Volume: 379.25
  Hydrophobic surface: 567.88  Hydrophilic surface: 61.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03379309
PUBCHEM-ZINC05765909