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MMsINC code: MMs03625982

Type: Ionized
Formula: C₁₅H₁₃N₂O₅-

SMILES:

OC(=O)\C=C/C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C15H14N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-6,8,12,16H,7H2,(H,17,18)(H,19,20)(H,21,22)/p-1/b6-5-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7935 kcal/mol

Physical Properties
Molecular Weight: 301.278 g/mol	logS: -2.64033	SlogP: -0.41413	Reactive groups: 0

Topological Properties
Globularity: 0.291919	Sterimol/B1: 2.48345	Sterimol/B2: 3.21129	Sterimol/B3: 5.8871
Sterimol/B4: 8.3161	Sterimol/L: 11.8069

Surface and Volume Properties
Accessible surface: 503.684	Positive charged surface: 262.74	Negative charged surface: 238.281	Volume: 268.375
Hydrophobic surface: 262.767	Hydrophilic surface: 240.917

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03625981
PUBCHEM-ZINC06231360