MMsINC Database Search


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MMsINC code: MMs00275314

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H13NO3/c17-14-8-11(15(18)19)9-16(14)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0336 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.14194	SlogP: 2.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0903509	Sterimol/B1: 2.84681	Sterimol/B2: 3.38955	Sterimol/B3: 4.27638
Sterimol/B4: 7.16051	Sterimol/L: 13.6312

Surface and Volume Properties
Accessible surface: 461.284	Positive charged surface: 252.632	Negative charged surface: 198.995	Volume: 240
Hydrophobic surface: 334.44	Hydrophilic surface: 126.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00275315
ASINEX-ZINC02578305