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MMsINC code: MMs00834912

Type: Ionized
Formula: C₁₈H₁₁NO₆-2

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C18H13NO6/c20-15-12-7-6-11(17(22)23)9-13(12)16(21)19(15)14(18(24)25)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,23)(H,24,25)/p-2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5042 kcal/mol

Physical Properties
Molecular Weight: 337.287 g/mol	logS: -4.25024	SlogP: -0.99273	Reactive groups: 0

Topological Properties
Globularity: 0.191721	Sterimol/B1: 2.5534	Sterimol/B2: 4.08112	Sterimol/B3: 4.21297
Sterimol/B4: 8.69738	Sterimol/L: 13.9321

Surface and Volume Properties
Accessible surface: 529.963	Positive charged surface: 223.371	Negative charged surface: 306.593	Volume: 291.625
Hydrophobic surface: 307.8	Hydrophilic surface: 222.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00834911
CHEMDIV-ZINC00150016