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MMsINC code: MMs02533799

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(O)=O)\C=N\O

InChI:

InChI=1/C15H13NO4/c17-15(18)13-8-12(9-16-19)6-7-14(13)20-10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0894 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.99389	SlogP: 3.0383	Reactive groups: 0

Topological Properties
Globularity: 0.0527798	Sterimol/B1: 3.53068	Sterimol/B2: 3.61709	Sterimol/B3: 3.61932
Sterimol/B4: 6.03881	Sterimol/L: 16.8098

Surface and Volume Properties
Accessible surface: 514.474	Positive charged surface: 303.557	Negative charged surface: 210.916	Volume: 253.625
Hydrophobic surface: 325.669	Hydrophilic surface: 188.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02533800
NIH-ZINC04278418