MMsINC Database Search


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MMsINC code: MMs03006590

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

Oc1ccc(NC(=O)c2cc(ccc2)C)cc1C(O)=O

InChI:

InChI=1/C15H13NO4/c1-9-3-2-4-10(7-9)14(18)16-11-5-6-13(17)12(8-11)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.271 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.43624	SlogP: 2.65112	Reactive groups: 0

Topological Properties
Globularity: 0.02257	Sterimol/B1: 2.51711	Sterimol/B2: 3.25955	Sterimol/B3: 3.53124
Sterimol/B4: 5.95768	Sterimol/L: 15.1505

Surface and Volume Properties
Accessible surface: 498.029	Positive charged surface: 286.917	Negative charged surface: 211.112	Volume: 250.25
Hydrophobic surface: 327.525	Hydrophilic surface: 170.504

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03006591
PUBCHEM-ZINC03191857