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CHEMDIV-ZINC04263173

 MMsINC code: MMs00932760
Type: Neutral
Formula: C23H27NO3
SMILES:   O1CCCC1CN1CC(C(=O)c2ccccc2)C(O)(CC1)c1ccccc1
InChI:   InChI=1/C23H27NO3/c25-22(18-8-3-1-4-9-18)21-17-24(16-20-12-7-15-27-20)14-13-23(21,26)19-10-5-2-6-11-19/h1-6,8-11,20-21,26H,7,12-17H2/t20-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -3.95515  SlogP: 3.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130277  Sterimol/B1: 2.4244  Sterimol/B2: 3.82407  Sterimol/B3: 4.1804
  Sterimol/B4: 10.2922  Sterimol/L: 15.4682 
 
 Surface and Volume Properties
  Accessible surface: 641.405  Positive charged surface: 428.604  Negative charged surface: 212.801  Volume: 369.125
  Hydrophobic surface: 589.24  Hydrophilic surface: 52.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00932761
CHEMDIV-ZINC04263173