MMsINC Database Search


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MMsINC code: MMs00291852

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O=C1N(CCCC(=O)[O-])C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4796 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -4.15259	SlogP: 0.9659	Reactive groups: 0

Topological Properties
Globularity: 0.0496744	Sterimol/B1: 2.43075	Sterimol/B2: 3.26498	Sterimol/B3: 3.89912
Sterimol/B4: 7.30096	Sterimol/L: 15.1332

Surface and Volume Properties
Accessible surface: 481.757	Positive charged surface: 247.138	Negative charged surface: 223.547	Volume: 255.625
Hydrophobic surface: 325.452	Hydrophilic surface: 156.305

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

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Parent related molecule:

MMs00291851
ASINEX-ZINC03884670