MMsINC Database Search


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MMsINC code: MMs01349998

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7313 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.88047	SlogP: 3.0453	Reactive groups: 0

Topological Properties
Globularity: 0.0117054	Sterimol/B1: 2.49444	Sterimol/B2: 2.92747	Sterimol/B3: 4.04753
Sterimol/B4: 5.7516	Sterimol/L: 18.1965

Surface and Volume Properties
Accessible surface: 552.112	Positive charged surface: 328.683	Negative charged surface: 223.429	Volume: 282
Hydrophobic surface: 419.31	Hydrophilic surface: 132.802

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01349999
ENAMINE-ZINC03284902