MMsINC Database Search


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MMsINC code: MMs02203514

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccc(N(CC(O)=O)CC(O)=O)cc1

InChI:

InChI=1/C19H17NO6/c21-16-4-2-1-3-15(16)17(22)10-7-13-5-8-14(9-6-13)20(11-18(23)24)12-19(25)26/h1-10,21H,11-12H2,(H,23,24)(H,25,26)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.209 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -3.52065	SlogP: 2.2639	Reactive groups: 1

Topological Properties
Globularity: 0.0288542	Sterimol/B1: 3.22051	Sterimol/B2: 3.68026	Sterimol/B3: 4.21971
Sterimol/B4: 6.41079	Sterimol/L: 17.9421

Surface and Volume Properties
Accessible surface: 606.289	Positive charged surface: 327.095	Negative charged surface: 279.194	Volume: 323.25
Hydrophobic surface: 348.299	Hydrophilic surface: 257.99

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02203515
NANOSIN-ZINC03898707