MMsINC Database Search


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MMsINC code: MMs01293858

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

Oc1ccccc1C(=O)NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H13NO3/c18-14-9-5-4-8-13(14)16(20)17-15(19)11-10-12-6-2-1-3-7-12/h1-11,18H,(H,17,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8718 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.83009	SlogP: 2.362	Reactive groups: 0

Topological Properties
Globularity: 0.000986199	Sterimol/B1: 2.11121	Sterimol/B2: 2.22216	Sterimol/B3: 3.56116
Sterimol/B4: 4.93658	Sterimol/L: 17.051

Surface and Volume Properties
Accessible surface: 513.818	Positive charged surface: 263.291	Negative charged surface: 250.528	Volume: 254.875
Hydrophobic surface: 401.106	Hydrophilic surface: 112.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.