MMsINC Database Search


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MMsINC code: MMs00996939

Type: Tautomer
Formula: C₂₀H₁₅NO₄

SMILES:

O(CC)c1cc2c(NC(=CC2=O)C=2C(=O)c3c(cccc3)C=2O)cc1

InChI:

InChI=1/C20H15NO4/c1-2-25-11-7-8-15-14(9-11)17(22)10-16(21-15)18-19(23)12-5-3-4-6-13(12)20(18)24/h3-10,23H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1476 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -4.99519	SlogP: 3.743	Reactive groups: 1

Topological Properties
Globularity: 0.00341352	Sterimol/B1: 2.37555	Sterimol/B2: 2.37635	Sterimol/B3: 3.95239
Sterimol/B4: 5.41487	Sterimol/L: 19.4205

Surface and Volume Properties
Accessible surface: 567.966	Positive charged surface: 336.556	Negative charged surface: 231.411	Volume: 310.625
Hydrophobic surface: 421.068	Hydrophilic surface: 146.898

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs00996938
CHEMDIV-ZINC05634151