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MMsINC code: MMs02183249

Type: Ionized
Formula: C₁₄H₁₂NO₅-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)Nc1ccccc1O

InChI:

InChI=1/C14H13NO5/c16-8-4-2-1-3-7(8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12,16H,(H,15,17)(H,18,19)/p-1/t9-,10+,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1001 kcal/mol

Physical Properties
Molecular Weight: 274.252 g/mol	logS: -1.94041	SlogP: -0.3498	Reactive groups: 0

Topological Properties
Globularity: 0.039523	Sterimol/B1: 2.59337	Sterimol/B2: 2.99046	Sterimol/B3: 3.33578
Sterimol/B4: 6.11119	Sterimol/L: 14.2987

Surface and Volume Properties
Accessible surface: 444.524	Positive charged surface: 239.433	Negative charged surface: 205.091	Volume: 235.75
Hydrophobic surface: 272.154	Hydrophilic surface: 172.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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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Parent related molecule:

MMs02183248
MDPI-ZINC03851306