MMsINC Database Search


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MMsINC code: MMs01243066

Type: Tautomer
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(18)10-16-15(19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4732 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.95323	SlogP: 2.168	Reactive groups: 0

Topological Properties
Globularity: 0.00291519	Sterimol/B1: 2.37457	Sterimol/B2: 2.37553	Sterimol/B3: 3.54352
Sterimol/B4: 4.98075	Sterimol/L: 17.0991

Surface and Volume Properties
Accessible surface: 488.694	Positive charged surface: 244.628	Negative charged surface: 232.995	Volume: 243.375
Hydrophobic surface: 338.872	Hydrophilic surface: 149.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01243065
ENAMINE-ZINC01627113