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PUBCHEM-ZINC06580893

 MMsINC code: MMs03807345
Type: Ionized
Formula: C22H32NO3+
SMILES:   OC1C2(CC(=O)CC1(C[NH+](C2)CC1CCCC1)CO)Cc1ccccc1
InChI:   InChI=1/C22H31NO3/c24-16-22-12-19(25)11-21(20(22)26,10-17-6-2-1-3-7-17)14-23(15-22)13-18-8-4-5-9-18/h1-3,6-7,18,20,24,26H,4-5,8-16H2/p+1/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.502 g/mol  logS: -2.84213  SlogP: 1.00667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165694  Sterimol/B1: 2.45869  Sterimol/B2: 3.91721  Sterimol/B3: 4.05668
  Sterimol/B4: 9.47807  Sterimol/L: 14.406 
 
 Surface and Volume Properties
  Accessible surface: 598.404  Positive charged surface: 443.825  Negative charged surface: 154.579  Volume: 369.625
  Hydrophobic surface: 495.637  Hydrophilic surface: 102.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03807344
PUBCHEM-ZINC06580893