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PUBCHEM-ZINC03633994

 MMsINC code: MMs03028650
Type: Neutral
Formula: C23H31NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(N(CC)CC)CCC
InChI:   InChI=1/C23H31NO3/c1-4-13-21(24(5-2)6-3)18-27-22(25)23(26,19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17,21,26H,4-6,13,18H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.92848  SlogP: 4.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163939  Sterimol/B1: 2.42056  Sterimol/B2: 5.61859  Sterimol/B3: 5.94381
  Sterimol/B4: 6.27359  Sterimol/L: 16.1534 
 
 Surface and Volume Properties
  Accessible surface: 660.728  Positive charged surface: 429.488  Negative charged surface: 231.241  Volume: 388.375
  Hydrophobic surface: 567.631  Hydrophilic surface: 93.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03028651
PUBCHEM-ZINC03633994