MMsINC Database Search


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MMsINC code: MMs03720898

Type: Tautomer
Formula: C₂₂H₂₃NO₄

SMILES:

OC1=C(C(=O)CC(C)C)C(N(Cc2ccccc2)C1=O)c1cc(O)ccc1

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/h3-10,12,14,20,24,26H,11,13H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8119 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.74022	SlogP: 4.2649	Reactive groups: 1

Topological Properties
Globularity: 0.096725	Sterimol/B1: 3.54297	Sterimol/B2: 4.04461	Sterimol/B3: 4.68455
Sterimol/B4: 6.71624	Sterimol/L: 15.0652

Surface and Volume Properties
Accessible surface: 560.882	Positive charged surface: 357.543	Negative charged surface: 203.34	Volume: 351.375
Hydrophobic surface: 376.501	Hydrophilic surface: 184.381

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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Parent related molecule:

MMs03720896
PUBCHEM-ZINC06419563