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PUBCHEM-ZINC06419563

MMsINC code: MMs03720897

Type: Tautomer
Formula: C₂₂H₂₃NO₄

SMILES:

Oc1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)CC(C)C

InChI:

InChI=1/C22H23NO4/c1-14(2)11-18(25)19-20(16-9-6-10-17(24)12-16)23(22(27)21(19)26)13-15-7-4-3-5-8-15/h3-10,12,14,19-20,24H,11,13H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8127 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.63856	SlogP: 3.6381	Reactive groups: 1

Topological Properties
Globularity: 0.0875338	Sterimol/B1: 2.8779	Sterimol/B2: 4.54898	Sterimol/B3: 5.41803
Sterimol/B4: 6.15016	Sterimol/L: 16.4174

Surface and Volume Properties
Accessible surface: 586.806	Positive charged surface: 357.497	Negative charged surface: 229.31	Volume: 353.25
Hydrophobic surface: 400.84	Hydrophilic surface: 185.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03720896
PUBCHEM-ZINC06419563