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ENAMINE-ZINC02625195

 MMsINC code: MMs01258223
Type: Neutral
Formula: C23H32NO3+
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC(O)C[NH+]1CCCCC1CO
InChI:   InChI=1/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3/p+1/t21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -3.96547  SlogP: 1.98712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109971  Sterimol/B1: 2.46435  Sterimol/B2: 4.14678  Sterimol/B3: 4.79381
  Sterimol/B4: 10.2565  Sterimol/L: 17.6463 
 
 Surface and Volume Properties
  Accessible surface: 696.642  Positive charged surface: 500.053  Negative charged surface: 196.588  Volume: 395.125
  Hydrophobic surface: 624.134  Hydrophilic surface: 72.508
 
 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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Ions/Tautomers related molecules


MMs01258224
ENAMINE-ZINC02625195