MMsINC Database Search


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MMsINC code: MMs03623090

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)c1cc(NC(=O)\C=C/c2ccccc2)ccc1

InChI:

InChI=1/C16H13NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-11H,(H,17,18)(H,19,20)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5259 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.83009	SlogP: 3.0367	Reactive groups: 0

Topological Properties
Globularity: 0.0432774	Sterimol/B1: 2.90462	Sterimol/B2: 3.07637	Sterimol/B3: 3.15107
Sterimol/B4: 7.23193	Sterimol/L: 13.0812

Surface and Volume Properties
Accessible surface: 487.506	Positive charged surface: 272.539	Negative charged surface: 214.966	Volume: 253.25
Hydrophobic surface: 366.366	Hydrophilic surface: 121.14

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

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Ions/Tautomers related molecules

MMs03623091
PUBCHEM-ZINC06228083