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ENAMINE-ZINC07159983

 MMsINC code: MMs01723855
Type: Neutral
Formula: C23H32NO3+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCCCC1CO
InChI:   InChI=1/C23H31NO3/c1-18-9-5-6-13-22(18)23(19-10-3-2-4-11-19)27-17-21(26)15-24-14-8-7-12-20(24)16-25/h2-6,9-11,13,20-21,23,25-26H,7-8,12,14-17H2,1H3/p+1/t20-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0918 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: 0.107565  Sterimol/B1: 1.97548  Sterimol/B2: 3.6751  Sterimol/B3: 6.8561
  Sterimol/B4: 8.01264  Sterimol/L: 16.8388 
 
 Surface and Volume Properties
  Accessible surface: 670.284  Positive charged surface: 475.243  Negative charged surface: 195.041  Volume: 394.5
  Hydrophobic surface: 606.233  Hydrophilic surface: 64.051
 
 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


MMs01723856
ENAMINE-ZINC07159983