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PUBCHEM-ZINC05700265

 MMsINC code: MMs03352916
Type: Neutral
Formula: C23H27NO4
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2N(C(CC2OC)C1)C
InChI:   InChI=1/C23H27NO4/c1-24-18-13-19(15-20(24)21(14-18)27-2)28-22(25)23(26,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21,26H,13-15H2,1-2H3/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -4.27549  SlogP: 3.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208138  Sterimol/B1: 3.26762  Sterimol/B2: 4.69667  Sterimol/B3: 4.82336
  Sterimol/B4: 6.71966  Sterimol/L: 14.3881 
 
 Surface and Volume Properties
  Accessible surface: 593.916  Positive charged surface: 423.128  Negative charged surface: 170.788  Volume: 371.375
  Hydrophobic surface: 572.653  Hydrophilic surface: 21.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03352917
PUBCHEM-ZINC05700265