MMsINC Database Search


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MMsINC code: MMs00401455

Type: Tautomer
Formula: C₂₁H₂₁NO₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCOC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO4/c1-14-8-10-15(11-9-14)18-17(19(23)16-6-4-3-5-7-16)20(24)21(25)22(18)12-13-26-2/h3-11,18,24H,12-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9366 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.47916	SlogP: 3.31522	Reactive groups: 1

Topological Properties
Globularity: 0.270019	Sterimol/B1: 2.59636	Sterimol/B2: 2.88686	Sterimol/B3: 6.08314
Sterimol/B4: 9.91056	Sterimol/L: 14.5191

Surface and Volume Properties
Accessible surface: 619.26	Positive charged surface: 396.826	Negative charged surface: 222.434	Volume: 342.875
Hydrophobic surface: 515.29	Hydrophilic surface: 103.97

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00401454
ASINEX-ZINC04906469