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MMsINC code: MMs03070326

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

OC(=O)c1cc2c([nH]c(-c3ccccc3C)c2CC(O)=O)cc1

InChI:

InChI=1/C18H15NO4/c1-10-4-2-3-5-12(10)17-14(9-16(20)21)13-8-11(18(22)23)6-7-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9717 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.54415	SlogP: 3.46859	Reactive groups: 0

Topological Properties
Globularity: 0.136248	Sterimol/B1: 2.33531	Sterimol/B2: 4.7412	Sterimol/B3: 5.57841
Sterimol/B4: 6.04943	Sterimol/L: 15.9712

Surface and Volume Properties
Accessible surface: 532.551	Positive charged surface: 297.353	Negative charged surface: 231.87	Volume: 286.125
Hydrophobic surface: 328.063	Hydrophilic surface: 204.488

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03070327
PUBCHEM-ZINC03752604