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ANALYTICONDISCOVERY-ZINC05397158

 MMsINC code: MMs00035972
Type: Ionized
Formula: C20H24NO3+
SMILES:   O1C2C(OCC2OCc2ccccc2)C([NH2+]Cc2ccccc2)C1
InChI:   InChI=1/C20H23NO3/c1-3-7-15(8-4-1)11-21-17-13-23-20-18(14-24-19(17)20)22-12-16-9-5-2-6-10-16/h1-10,17-21H,11-14H2/p+1/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.416 g/mol  logS: -3.59449  SlogP: 2.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450705  Sterimol/B1: 3.49085  Sterimol/B2: 3.92744  Sterimol/B3: 3.99447
  Sterimol/B4: 4.29442  Sterimol/L: 20.3111 
 
 Surface and Volume Properties
  Accessible surface: 621.401  Positive charged surface: 420.182  Negative charged surface: 201.219  Volume: 336.25
  Hydrophobic surface: 562.766  Hydrophilic surface: 58.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00035971
ANALYTICONDISCOVERY-ZINC05397158