MMsINC Database Search


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MMsINC code: MMs01289620

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1c2c(ccc(NC(=O)c3ccccc3)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5903 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.07139	SlogP: 3.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0140061	Sterimol/B1: 2.45496	Sterimol/B2: 2.78049	Sterimol/B3: 2.90157
Sterimol/B4: 6.34942	Sterimol/L: 16.5715

Surface and Volume Properties
Accessible surface: 508.283	Positive charged surface: 265.486	Negative charged surface: 242.797	Volume: 262.625
Hydrophobic surface: 404.77	Hydrophilic surface: 103.513

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.