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NCID-ZINC01612752

 MMsINC code: MMs02263019
Type: Neutral
Formula: C17H21NO4
SMILES:   O(C)c1cc(ccc1OC)C(N)Cc1cc(O)c(OC)cc1
InChI:   InChI=1/C17H21NO4/c1-20-15-6-4-11(9-14(15)19)8-13(18)12-5-7-16(21-2)17(10-12)22-3/h4-7,9-10,13,19H,8,18H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.66836  SlogP: 2.75597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316239  Sterimol/B1: 2.93524  Sterimol/B2: 3.70156  Sterimol/B3: 4.72876
  Sterimol/B4: 5.48023  Sterimol/L: 18.2397 
 
 Surface and Volume Properties
  Accessible surface: 577.994  Positive charged surface: 447.872  Negative charged surface: 130.121  Volume: 301
  Hydrophobic surface: 459.216  Hydrophilic surface: 118.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02263020
NCID-ZINC01612752