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IBS-ZINC04889007

 MMsINC code: MMs01905092
Type: Tautomer
Formula: C17H21NO5
SMILES:   O(C)c1cc(ccc1O)C1N(CCCC)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C17H21NO5/c1-4-5-8-18-15(14(10(2)19)16(21)17(18)22)11-6-7-12(20)13(9-11)23-3/h6-7,9,14-15,20H,4-5,8H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.73303  SlogP: 1.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188443  Sterimol/B1: 3.5989  Sterimol/B2: 4.2354  Sterimol/B3: 5.1903
  Sterimol/B4: 7.13302  Sterimol/L: 14.0438 
 
 Surface and Volume Properties
  Accessible surface: 553.978  Positive charged surface: 368.393  Negative charged surface: 185.585  Volume: 303
  Hydrophobic surface: 367.917  Hydrophilic surface: 186.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01905091
IBS-ZINC04889007