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PUBCHEM-ZINC06580893

 MMsINC code: MMs03807344
Type: Neutral
Formula: C22H31NO3
SMILES:   OC1C2(CC(=O)CC1(CN(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/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -2.86652  SlogP: 2.42377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187636  Sterimol/B1: 2.48775  Sterimol/B2: 3.91809  Sterimol/B3: 3.98732
  Sterimol/B4: 9.37497  Sterimol/L: 13.9452 
 
 Surface and Volume Properties
  Accessible surface: 584.183  Positive charged surface: 422.64  Negative charged surface: 161.542  Volume: 362.75
  Hydrophobic surface: 489.553  Hydrophilic surface: 94.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03807345
PUBCHEM-ZINC06580893