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MMsINC code: MMs00791771

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccccc1\C=C(\NC(=O)c1ccccc1C)/C(O)=O

InChI:

InChI=1/C18H17NO4/c1-12-7-3-5-9-14(12)17(20)19-15(18(21)22)11-13-8-4-6-10-16(13)23-2/h3-11H,1-2H3,(H,19,20)(H,21,22)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.948 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.39042	SlogP: 2.85912	Reactive groups: 0

Topological Properties
Globularity: 0.0696449	Sterimol/B1: 2.5087	Sterimol/B2: 4.56218	Sterimol/B3: 4.99799
Sterimol/B4: 5.97098	Sterimol/L: 15.0077

Surface and Volume Properties
Accessible surface: 546.117	Positive charged surface: 340.737	Negative charged surface: 205.38	Volume: 297.5
Hydrophobic surface: 433.055	Hydrophilic surface: 113.062

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

MMs00791772
CHEMBRIDGE-ZINC04819769