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MMsINC code: MMs02987103

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C21H17NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.117 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.14255	SlogP: 4.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0314513	Sterimol/B1: 3.08975	Sterimol/B2: 4.14288	Sterimol/B3: 4.40743
Sterimol/B4: 5.09019	Sterimol/L: 20.4475

Surface and Volume Properties
Accessible surface: 621.063	Positive charged surface: 349.663	Negative charged surface: 271.4	Volume: 329.375
Hydrophobic surface: 498.275	Hydrophilic surface: 122.788

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

MMs02987104
PUBCHEM-ZINC03055146