MMsINC Database Search


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MMsINC code: MMs02395784

Type: Tautomer
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccccc1C(=O)CC(=O)c1ccncc1

InChI:

InChI=1/C14H11NO3/c16-12-4-2-1-3-11(12)14(18)9-13(17)10-5-7-15-8-6-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3259 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.05087	SlogP: 2.2429	Reactive groups: 0

Topological Properties
Globularity: 0.00593711	Sterimol/B1: 2.36426	Sterimol/B2: 2.38454	Sterimol/B3: 2.56004
Sterimol/B4: 5.90052	Sterimol/L: 14.8635

Surface and Volume Properties
Accessible surface: 451.854	Positive charged surface: 285.112	Negative charged surface: 166.742	Volume: 225.625
Hydrophobic surface: 339.662	Hydrophilic surface: 112.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02395783
NCID-ZINC04714863