MMsINC Database Search


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MMsINC code: MMs00583912

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(CC(=O)Nc1ccccc1OC)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO5/c1-21-14-9-5-3-7-12(14)17-15(18)10-22-13-8-4-2-6-11(13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.168 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.45147	SlogP: 2.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0169674	Sterimol/B1: 2.35405	Sterimol/B2: 2.54592	Sterimol/B3: 3.34865
Sterimol/B4: 7.18995	Sterimol/L: 15.8188

Surface and Volume Properties
Accessible surface: 543.458	Positive charged surface: 355.257	Negative charged surface: 188.201	Volume: 276
Hydrophobic surface: 408.659	Hydrophilic surface: 134.799

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

MMs00583913
CHEMBRIDGE-ZINC00035316