MMsINC Database Search


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MMsINC code: MMs00480700

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

O(C)c1cc(ccc1O)-c1[nH]c2c(n1)c(ccc2)C(=O)[O-]

InChI:

InChI=1/C15H12N2O4/c1-21-12-7-8(5-6-11(12)18)14-16-10-4-2-3-9(15(19)20)13(10)17-14/h2-7,18H,1H3,(H,16,17)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1605 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -4.40852	SlogP: 1.3076	Reactive groups: 0

Topological Properties
Globularity: 0.00666742	Sterimol/B1: 2.39802	Sterimol/B2: 2.61226	Sterimol/B3: 2.61432
Sterimol/B4: 7.2154	Sterimol/L: 14.4041

Surface and Volume Properties
Accessible surface: 501.624	Positive charged surface: 289.185	Negative charged surface: 212.439	Volume: 251.25
Hydrophobic surface: 336.645	Hydrophilic surface: 164.979

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00480699
AURORAFEINCHEMIE-ZINC06740896