MMsINC Database Search


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MMsINC code: MMs00594843

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1ccccc1N1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C14H13NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h1-4,7-10,16H,5-6H2/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0453 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -1.58664	SlogP: 1.8478	Reactive groups: 0

Topological Properties
Globularity: 0.129484	Sterimol/B1: 2.63853	Sterimol/B2: 3.67287	Sterimol/B3: 4.18523
Sterimol/B4: 4.95003	Sterimol/L: 12.8535

Surface and Volume Properties
Accessible surface: 431.752	Positive charged surface: 248.306	Negative charged surface: 183.446	Volume: 225.75
Hydrophobic surface: 302.902	Hydrophilic surface: 128.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.