MMsINC Database Search


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MMsINC code: MMs00848237

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(C(=O)c1cc(n(CC(O)=O)c1C)-c1ccccc1)C

InChI:

InChI=1/C15H15NO4/c1-10-12(15(19)20-2)8-13(16(10)9-14(17)18)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6497 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.80825	SlogP: 2.60112	Reactive groups: 0

Topological Properties
Globularity: 0.0481738	Sterimol/B1: 2.2843	Sterimol/B2: 3.06113	Sterimol/B3: 3.98259
Sterimol/B4: 7.86703	Sterimol/L: 13.8551

Surface and Volume Properties
Accessible surface: 498.143	Positive charged surface: 306.909	Negative charged surface: 191.234	Volume: 259
Hydrophobic surface: 374.213	Hydrophilic surface: 123.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00848238
CHEMDIV-ZINC00265884