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PUBCHEM-ZINC00011666

 MMsINC code: MMs02626482
Type: Neutral
Formula: C20H23NO3
SMILES:   O(C)c1cc2-c3c(CC4N(CCc(c1)c24)CCC)ccc(O)c3O
InChI:   InChI=1/C20H23NO3/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.90591  SlogP: 3.73414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392214  Sterimol/B1: 2.70003  Sterimol/B2: 3.66326  Sterimol/B3: 5.75356
  Sterimol/B4: 6.30478  Sterimol/L: 15.0642 
 
 Surface and Volume Properties
  Accessible surface: 554.302  Positive charged surface: 397.858  Negative charged surface: 147.344  Volume: 318
  Hydrophobic surface: 445.923  Hydrophilic surface: 108.379
 
 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


MMs02626483
PUBCHEM-ZINC00011666