MMsINC Database Search


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MMsINC code: MMs02378751

Type: Ionized
Formula: C₁₅H₁₁NO₄-2

SMILES:

O=C([O-])C1Cc2c(nc3c(cccc3)c2C(=O)[O-])CC1

InChI:

InChI=1/C15H13NO4/c17-14(18)8-5-6-12-10(7-8)13(15(19)20)9-3-1-2-4-11(9)16-12/h1-4,8H,5-7H2,(H,17,18)(H,19,20)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9758 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -2.78963	SlogP: -0.54696	Reactive groups: 0

Topological Properties
Globularity: 0.0396042	Sterimol/B1: 2.92565	Sterimol/B2: 2.98893	Sterimol/B3: 4.62213
Sterimol/B4: 4.63132	Sterimol/L: 13.969

Surface and Volume Properties
Accessible surface: 451.161	Positive charged surface: 215.404	Negative charged surface: 230.221	Volume: 237.75
Hydrophobic surface: 278.405	Hydrophilic surface: 172.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02378750
NCID-ZINC02034923