MMsINC Database Search


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MMsINC code: MMs00445826

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

O1C2=C(C(=CC1=O)C)C(=O)Nc1c2cccc1

InChI:

InChI=1/C13H9NO3/c1-7-6-10(15)17-12-8-4-2-3-5-9(8)14-13(16)11(7)12/h2-6H,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7957 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -4.00377	SlogP: 1.8529	Reactive groups: 0

Topological Properties
Globularity: 0.0077727	Sterimol/B1: 2.37309	Sterimol/B2: 2.37701	Sterimol/B3: 3.23346
Sterimol/B4: 6.34401	Sterimol/L: 12.4693

Surface and Volume Properties
Accessible surface: 401.208	Positive charged surface: 221.413	Negative charged surface: 179.794	Volume: 204
Hydrophobic surface: 284.649	Hydrophilic surface: 116.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.