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PUBCHEM-ZINC05651493

 MMsINC code: MMs03337727
Type: Neutral
Formula: C23H29NO3
SMILES:   O1CCN(CCOC(=O)C(CC)c2ccccc2)C(C)C1c1ccccc1
InChI:   InChI=1/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.82955  SlogP: 4.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119579  Sterimol/B1: 2.49375  Sterimol/B2: 4.38629  Sterimol/B3: 4.48678
  Sterimol/B4: 8.22838  Sterimol/L: 18.7566 
 
 Surface and Volume Properties
  Accessible surface: 671.117  Positive charged surface: 450.028  Negative charged surface: 221.088  Volume: 378.625
  Hydrophobic surface: 606.209  Hydrophilic surface: 64.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03337728
PUBCHEM-ZINC05651493