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MMsINC code: MMs03363700

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1C(C)=C(C(=O)NC(Cc2ccccc2)C(O)=O)C(=CC1=O)C

InChI:

InChI=1/C17H17NO5/c1-10-8-14(19)23-11(2)15(10)16(20)18-13(17(21)22)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0207 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.89008	SlogP: 1.57557	Reactive groups: 0

Topological Properties
Globularity: 0.117413	Sterimol/B1: 2.60247	Sterimol/B2: 2.62748	Sterimol/B3: 4.63666
Sterimol/B4: 8.74982	Sterimol/L: 13.5536

Surface and Volume Properties
Accessible surface: 520.242	Positive charged surface: 284.74	Negative charged surface: 235.502	Volume: 293.125
Hydrophobic surface: 352.481	Hydrophilic surface: 167.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03363701
PUBCHEM-ZINC05732028