MMsINC Database Search


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MMsINC code: MMs01013161

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

o1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H11NO4/c17-13(10-4-2-1-3-5-10)9-16-11-6-7-20-14(11)8-12(16)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.849 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -3.61826	SlogP: 1.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0987257	Sterimol/B1: 3.52408	Sterimol/B2: 3.84719	Sterimol/B3: 4.09367
Sterimol/B4: 5.76534	Sterimol/L: 14.3553

Surface and Volume Properties
Accessible surface: 465.899	Positive charged surface: 218.947	Negative charged surface: 246.952	Volume: 242
Hydrophobic surface: 346.6	Hydrophilic surface: 119.299

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

MMs01013160
CHEMDIV-ZINC06750370