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NCID-ZINC05065117

 MMsINC code: MMs02436562
Type: Neutral
Formula: C22H25NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2N(C1)CCCC2
InChI:   InChI=1/C22H25NO3/c24-21(26-20-15-19-13-7-8-14-23(19)16-20)22(25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,25H,7-8,13-16H2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.33462  SlogP: 3.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110505  Sterimol/B1: 2.55475  Sterimol/B2: 3.70394  Sterimol/B3: 4.67586
  Sterimol/B4: 8.67993  Sterimol/L: 16.4804 
 
 Surface and Volume Properties
  Accessible surface: 623.073  Positive charged surface: 419.531  Negative charged surface: 203.543  Volume: 351.125
  Hydrophobic surface: 577.526  Hydrophilic surface: 45.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02436563
NCID-ZINC05065117