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NCID-ZINC01744893

 MMsINC code: MMs02360448
Type: Ionized
Formula: C25H27NO3
SMILES:   O1CC[NH+](CC1)C(C([O-])C(O)(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26NO3/c27-24(23(20-10-4-1-5-11-20)26-16-18-29-19-17-26)25(28,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,28H,16-19H2/q-1/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -4.72566  SlogP: 2.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258302  Sterimol/B1: 2.58043  Sterimol/B2: 3.37597  Sterimol/B3: 5.82961
  Sterimol/B4: 8.58103  Sterimol/L: 14.234 
 
 Surface and Volume Properties
  Accessible surface: 626.51  Positive charged surface: 431.782  Negative charged surface: 194.728  Volume: 399
  Hydrophobic surface: 572.423  Hydrophilic surface: 54.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02360447
NCID-ZINC01744893