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MMsINC code: MMs00507918

Type: Neutral
Formula: C₂₁H₁₃NO₆

SMILES:

O(c1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)N(c1ccccc1O)C2=O

InChI:

InChI=1/C21H13NO6/c23-18-4-2-1-3-17(18)22-19(24)15-10-9-14(11-16(15)20(22)25)28-13-7-5-12(6-8-13)21(26)27/h1-11,23H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.798 kcal/mol

Physical Properties
Molecular Weight: 375.336 g/mol	logS: -5.14875	SlogP: 3.6833	Reactive groups: 0

Topological Properties
Globularity: 0.0833383	Sterimol/B1: 2.44121	Sterimol/B2: 3.7877	Sterimol/B3: 5.44134
Sterimol/B4: 7.31086	Sterimol/L: 16.5301

Surface and Volume Properties
Accessible surface: 610.621	Positive charged surface: 316.366	Negative charged surface: 294.255	Volume: 329.375
Hydrophobic surface: 403.761	Hydrophilic surface: 206.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00507919
CHEMBLOCK-ZINC00716775