MMsINC Database Search


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MMsINC code: MMs01183070

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

o1c2c(nc1-c1ccccc1OCC(=O)[O-])c(ccc2)C

InChI:

InChI=1/C16H13NO4/c1-10-5-4-8-13-15(10)17-16(21-13)11-6-2-3-7-12(11)20-9-14(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)=72.0227 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -5.16769	SlogP: 1.93192	Reactive groups: 0

Topological Properties
Globularity: 0.0352791	Sterimol/B1: 2.77662	Sterimol/B2: 3.42629	Sterimol/B3: 3.75424
Sterimol/B4: 7.55134	Sterimol/L: 13.3351

Surface and Volume Properties
Accessible surface: 505.2	Positive charged surface: 275.262	Negative charged surface: 229.939	Volume: 260.625
Hydrophobic surface: 387.879	Hydrophilic surface: 117.321

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:

MMs01183069
COMGENEX-ZINC06688202