MMsINC Database Search


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MMsINC code: MMs03625984

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4652 kcal/mol

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

Topological Properties
Globularity: 0.128684	Sterimol/B1: 2.57397	Sterimol/B2: 5.08153	Sterimol/B3: 5.09737
Sterimol/B4: 5.48864	Sterimol/L: 14.2882

Surface and Volume Properties
Accessible surface: 520.36	Positive charged surface: 270.32	Negative charged surface: 245.392	Volume: 270.25
Hydrophobic surface: 290.917	Hydrophilic surface: 229.443

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

search links for this molecule:

Parent related molecule:

MMs03625983
PUBCHEM-ZINC06231363