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PUBCHEM-ZINC01842862

 MMsINC code: MMs02822332
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCNC(Cc1ccccc1)C)c1ccc(cc1)C(O)CC
InChI:   InChI=1/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.65878  SlogP: 3.82507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462001  Sterimol/B1: 3.48822  Sterimol/B2: 3.54462  Sterimol/B3: 5.3972
  Sterimol/B4: 5.40755  Sterimol/L: 18.5702 
 
 Surface and Volume Properties
  Accessible surface: 633.327  Positive charged surface: 423.121  Negative charged surface: 210.206  Volume: 338.625
  Hydrophobic surface: 543.758  Hydrophilic surface: 89.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02822333
PUBCHEM-ZINC01842862