MMsINC Database Search


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MMsINC code: MMs01971235

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1c2c(cccc2)C(=O)C(c2ccccc2)=C1NC(=O)C

InChI:

InChI=1/C17H13NO3/c1-11(19)18-17-15(12-7-3-2-4-8-12)16(20)13-9-5-6-10-14(13)21-17/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5569 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.79397	SlogP: 2.7666	Reactive groups: 1

Topological Properties
Globularity: 0.0645621	Sterimol/B1: 2.28967	Sterimol/B2: 3.05535	Sterimol/B3: 3.69402
Sterimol/B4: 8.43545	Sterimol/L: 14.0232

Surface and Volume Properties
Accessible surface: 501.517	Positive charged surface: 275.164	Negative charged surface: 226.352	Volume: 263.25
Hydrophobic surface: 430.855	Hydrophilic surface: 70.662

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.