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PUBCHEM-ZINC03737107

 MMsINC code: MMs03064445
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C)c1ccc(cc1C1NCCc2c1cc(O)c(O)c2)C(C)C
InChI:   InChI=1/C19H23NO3/c1-11(2)12-4-5-18(23-3)15(8-12)19-14-10-17(22)16(21)9-13(14)6-7-20-19/h4-5,8-11,19-22H,6-7H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.90799  SlogP: 3.56037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224955  Sterimol/B1: 3.86236  Sterimol/B2: 4.07136  Sterimol/B3: 4.55164
  Sterimol/B4: 6.65277  Sterimol/L: 14.0662 
 
 Surface and Volume Properties
  Accessible surface: 560.793  Positive charged surface: 415.992  Negative charged surface: 144.801  Volume: 313
  Hydrophobic surface: 406.735  Hydrophilic surface: 154.058
 
 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


MMs03064446
PUBCHEM-ZINC03737107