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MDPI-ZINC01767514

 MMsINC code: MMs02176140
Type: Ionized
Formula: C18H22NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2Cc1ccc(O)cc1
InChI:   InChI=1/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.85304  SlogP: 1.90814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658542  Sterimol/B1: 3.38488  Sterimol/B2: 3.87689  Sterimol/B3: 4.22626
  Sterimol/B4: 6.83927  Sterimol/L: 17.1931 
 
 Surface and Volume Properties
  Accessible surface: 564.427  Positive charged surface: 431.634  Negative charged surface: 132.793  Volume: 305.25
  Hydrophobic surface: 475.147  Hydrophilic surface: 89.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02176139
MDPI-ZINC01767514