MMsINC Database Search


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MMsINC code: MMs01196012

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

o1c2c(nc1-c1ccccc1OCC(=O)[O-])cc(cc2)C

InChI:

InChI=1/C16H13NO4/c1-10-6-7-14-12(8-10)17-16(21-14)11-4-2-3-5-13(11)20-9-15(18)19/h2-8H,9H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6547 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -5.48114	SlogP: 1.93192	Reactive groups: 0

Topological Properties
Globularity: 0.0189812	Sterimol/B1: 2.79606	Sterimol/B2: 2.81855	Sterimol/B3: 4.36057
Sterimol/B4: 6.60289	Sterimol/L: 14.7655

Surface and Volume Properties
Accessible surface: 490.774	Positive charged surface: 266.636	Negative charged surface: 224.138	Volume: 260.25
Hydrophobic surface: 374.129	Hydrophilic surface: 116.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01196011
COMGENEX-ZINC06727779