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PUBCHEM-ZINC02006754

 MMsINC code: MMs02846756
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C)c1c2-c3c(CC4N(CCc(cc1OC)c24)CC(C)C)ccc(O)c3OC
InChI:   InChI=1/C23H29NO4/c1-13(2)12-24-9-8-15-11-18(26-3)23(28-5)21-19(15)16(24)10-14-6-7-17(25)22(27-4)20(14)21/h6-7,11,13,16,25H,8-10,12H2,1-5H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.57039  SlogP: 4.29174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100196  Sterimol/B1: 2.27586  Sterimol/B2: 5.22899  Sterimol/B3: 6.38267
  Sterimol/B4: 6.93781  Sterimol/L: 15.0541 
 
 Surface and Volume Properties
  Accessible surface: 627.842  Positive charged surface: 501.617  Negative charged surface: 123.616  Volume: 378.625
  Hydrophobic surface: 541.378  Hydrophilic surface: 86.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02846757
PUBCHEM-ZINC02006754