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MMsINC code: MMs02584161

Type: Ionized
Formula: C₂₁H₁₃NO₆-2

SMILES:

O(c1ccccc1NC(=O)c1ccc(cc1C(=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H15NO6/c23-19(15-11-10-13(20(24)25)12-16(15)21(26)27)22-17-8-4-5-9-18(17)28-14-6-2-1-3-7-14/h1-12H,(H,22,23)(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5551 kcal/mol

Physical Properties
Molecular Weight: 375.336 g/mol	logS: -5.59728	SlogP: 1.4582	Reactive groups: 0

Topological Properties
Globularity: 0.107838	Sterimol/B1: 2.28983	Sterimol/B2: 3.12247	Sterimol/B3: 6.09925
Sterimol/B4: 9.48483	Sterimol/L: 15.1952

Surface and Volume Properties
Accessible surface: 600.293	Positive charged surface: 275.721	Negative charged surface: 324.571	Volume: 333.125
Hydrophobic surface: 424.473	Hydrophilic surface: 175.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs02584160
OTAVA-ZINC04426511