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PUBCHEM-ZINC03695998

 MMsINC code: MMs03046029
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C)c1cc(CC)c(cc1)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C18H21NO3/c1-3-11-8-13(22-2)4-5-14(11)18-15-10-17(21)16(20)9-12(15)6-7-19-18/h4-5,8-10,18-21H,3,6-7H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.39277  SlogP: 2.99934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338389  Sterimol/B1: 2.04635  Sterimol/B2: 2.67046  Sterimol/B3: 6.18154
  Sterimol/B4: 7.93676  Sterimol/L: 13.6639 
 
 Surface and Volume Properties
  Accessible surface: 533.291  Positive charged surface: 381.969  Negative charged surface: 151.322  Volume: 294.25
  Hydrophobic surface: 388.292  Hydrophilic surface: 144.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03046030
PUBCHEM-ZINC03695998