MMsINC Database Search


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MMsINC code: MMs02173022

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O=C1N(CC(O)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H13NO3/c1-9(17)8-16-14(18)11-6-2-4-10-5-3-7-12(13(10)11)15(16)19/h2-7,9,17H,8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.352 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.93728	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0503903	Sterimol/B1: 3.06123	Sterimol/B2: 3.16701	Sterimol/B3: 4.65168
Sterimol/B4: 5.05167	Sterimol/L: 13.1239

Surface and Volume Properties
Accessible surface: 447.708	Positive charged surface: 261.751	Negative charged surface: 175.882	Volume: 237
Hydrophobic surface: 331.746	Hydrophilic surface: 115.962

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

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.