MMsINC Database Search


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MMsINC code: MMs00458252

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1c2c(ccc(O)c2)C(=O)\C(=C\Nc2ccccc2)\C1=O

InChI:

InChI=1/C16H11NO4/c18-11-6-7-12-14(8-11)21-16(20)13(15(12)19)9-17-10-4-2-1-3-5-10/h1-9,17-18H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3369 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.10754	SlogP: 2.4899	Reactive groups: 1

Topological Properties
Globularity: 0.0146868	Sterimol/B1: 2.28234	Sterimol/B2: 3.61392	Sterimol/B3: 3.68254
Sterimol/B4: 4.23329	Sterimol/L: 16.7919

Surface and Volume Properties
Accessible surface: 498.313	Positive charged surface: 248.892	Negative charged surface: 249.421	Volume: 254
Hydrophobic surface: 349.155	Hydrophilic surface: 149.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.