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PUBCHEM-ZINC05821270

 MMsINC code: MMs03400312
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C)c1c2-c3cc(OC)c(O)cc3CC3N(CCc(cc1OC)c23)CCCC
InChI:   InChI=1/C23H29NO4/c1-5-6-8-24-9-7-14-12-20(27-3)23(28-4)22-16-13-19(26-2)18(25)11-15(16)10-17(24)21(14)22/h11-13,17,25H,5-10H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.88384  SlogP: 4.43584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535123  Sterimol/B1: 2.86027  Sterimol/B2: 4.306  Sterimol/B3: 6.23629
  Sterimol/B4: 7.77012  Sterimol/L: 17.3672 
 
 Surface and Volume Properties
  Accessible surface: 648.906  Positive charged surface: 526.21  Negative charged surface: 117.097  Volume: 378.5
  Hydrophobic surface: 557.743  Hydrophilic surface: 91.163
 
 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


MMs03400313
PUBCHEM-ZINC05821270