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MMsINC code: MMs02365397

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C18H15NO5/c1-12(20)24-15-9-7-13(8-10-15)11-16(18(22)23)19-17(21)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)(H,22,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.525 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.21964	SlogP: 2.4674	Reactive groups: 0

Topological Properties
Globularity: 0.070098	Sterimol/B1: 2.84115	Sterimol/B2: 4.16545	Sterimol/B3: 4.54106
Sterimol/B4: 8.34228	Sterimol/L: 14.1044

Surface and Volume Properties
Accessible surface: 561.185	Positive charged surface: 300.262	Negative charged surface: 260.922	Volume: 300.125
Hydrophobic surface: 399.003	Hydrophilic surface: 162.182

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

MMs02365398
NCID-ZINC01757417