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NCID-ZINC01667065

 MMsINC code: MMs02303210
Type: Neutral
Formula: C20H27NO3
SMILES:   O(C)c1ccc(cc1)C(NCCCC)C(O)c1ccc(OC)cc1
InChI:   InChI=1/C20H27NO3/c1-4-5-14-21-19(15-6-10-17(23-2)11-7-15)20(22)16-8-12-18(24-3)13-9-16/h6-13,19-22H,4-5,14H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.8357  SlogP: 4.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106274  Sterimol/B1: 2.27131  Sterimol/B2: 3.11049  Sterimol/B3: 4.27332
  Sterimol/B4: 10.3437  Sterimol/L: 18.2697 
 
 Surface and Volume Properties
  Accessible surface: 641.46  Positive charged surface: 472.338  Negative charged surface: 169.122  Volume: 344.5
  Hydrophobic surface: 564.194  Hydrophilic surface: 77.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02303211
NCID-ZINC01667065