MMsINC Database Search


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MMsINC code: MMs00088195

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO5/c1-21-13-8-7-10(9-14(13)22-2)15(18)17-12-6-4-3-5-11(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2603 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.42503	SlogP: 2.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0234208	Sterimol/B1: 2.45207	Sterimol/B2: 2.78459	Sterimol/B3: 3.37414
Sterimol/B4: 7.47473	Sterimol/L: 15.6477

Surface and Volume Properties
Accessible surface: 534.225	Positive charged surface: 362.885	Negative charged surface: 171.34	Volume: 275.25
Hydrophobic surface: 403.726	Hydrophilic surface: 130.499

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

MMs00088196
ASINEX-ZINC00188482