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MMsINC code: MMs00834911

Type: Neutral
Formula: C₁₈H₁₃NO₆

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2706 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -3.72934	SlogP: 1.67667	Reactive groups: 0

Topological Properties
Globularity: 0.125218	Sterimol/B1: 2.55884	Sterimol/B2: 3.55644	Sterimol/B3: 4.3181
Sterimol/B4: 9.17325	Sterimol/L: 14.2613

Surface and Volume Properties
Accessible surface: 537.233	Positive charged surface: 277.942	Negative charged surface: 259.291	Volume: 295.125
Hydrophobic surface: 303.737	Hydrophilic surface: 233.496

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00834912
CHEMDIV-ZINC00150016