MMsINC Database Search


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MMsINC code: MMs00446535

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6083 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.89212	SlogP: 2.815	Reactive groups: 1

Topological Properties
Globularity: 0.0963172	Sterimol/B1: 2.0007	Sterimol/B2: 3.17181	Sterimol/B3: 4.66087
Sterimol/B4: 7.19394	Sterimol/L: 14.682

Surface and Volume Properties
Accessible surface: 482.494	Positive charged surface: 272.08	Negative charged surface: 210.414	Volume: 261.75
Hydrophobic surface: 397.817	Hydrophilic surface: 84.677

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.