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PUBCHEM-ZINC02037873

 MMsINC code: MMs02862238
Type: Neutral
Formula: C21H25NO3
SMILES:   O1CCN(CC1)CCC(OC(=O)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO3/c23-21(17-18-7-3-1-4-8-18)25-20(19-9-5-2-6-10-19)11-12-22-13-15-24-16-14-22/h1-10,20H,11-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -3.98712  SlogP: 3.33137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0776042  Sterimol/B1: 2.85366  Sterimol/B2: 3.25351  Sterimol/B3: 4.47697
  Sterimol/B4: 9.79618  Sterimol/L: 16.5594 
 
 Surface and Volume Properties
  Accessible surface: 645.873  Positive charged surface: 446.816  Negative charged surface: 199.057  Volume: 350.75
  Hydrophobic surface: 611.633  Hydrophilic surface: 34.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02862239
PUBCHEM-ZINC02037873