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PUBCHEM-ZINC03696066

 MMsINC code: MMs03046117
Type: Neutral
Formula: C20H25NO3
SMILES:   O(CC)c1cc(C(C)C)c(cc1)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C20H25NO3/c1-4-24-14-5-6-15(16(10-14)12(2)3)20-17-11-19(23)18(22)9-13(17)7-8-21-20/h5-6,9-12,20-23H,4,7-8H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.2352  SlogP: 3.95047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140394  Sterimol/B1: 3.14227  Sterimol/B2: 3.22693  Sterimol/B3: 4.8652
  Sterimol/B4: 8.70821  Sterimol/L: 14.3584 
 
 Surface and Volume Properties
  Accessible surface: 588.256  Positive charged surface: 418.627  Negative charged surface: 169.628  Volume: 330
  Hydrophobic surface: 409.39  Hydrophilic surface: 178.866
 
 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


MMs03046118
PUBCHEM-ZINC03696066