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MDPI-ZINC03847480

 MMsINC code: MMs02181001
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C)c1cc2c(cc1O)CCNC2Cc1ccc(OC)cc1
InChI:   InChI=1/C18H21NO3/c1-21-14-5-3-12(4-6-14)9-16-15-11-18(22-2)17(20)10-13(15)7-8-19-16/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.87743  SlogP: 2.93434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573074  Sterimol/B1: 2.6824  Sterimol/B2: 4.1703  Sterimol/B3: 5.35682
  Sterimol/B4: 6.05081  Sterimol/L: 16.8101 
 
 Surface and Volume Properties
  Accessible surface: 555.419  Positive charged surface: 416.127  Negative charged surface: 139.292  Volume: 297.25
  Hydrophobic surface: 478.291  Hydrophilic surface: 77.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02181002
MDPI-ZINC03847480