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MMsINC code: MMs02335702

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(C(=O)c1c2nc(cc(c2ccc1)C(O)=O)-c1ccccc1)C

InChI:

InChI=1/C18H13NO4/c1-23-18(22)13-9-5-8-12-14(17(20)21)10-15(19-16(12)13)11-6-3-2-4-7-11/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6812 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -4.71973	SlogP: 3.3866	Reactive groups: 0

Topological Properties
Globularity: 0.00463866	Sterimol/B1: 1.969	Sterimol/B2: 2.37304	Sterimol/B3: 2.37725
Sterimol/B4: 10.2811	Sterimol/L: 13.7355

Surface and Volume Properties
Accessible surface: 532.411	Positive charged surface: 316.308	Negative charged surface: 204.451	Volume: 282.75
Hydrophobic surface: 397.426	Hydrophilic surface: 134.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02335703
NCID-ZINC01707478