MMsINC Database Search


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MMsINC code: MMs00297409

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H13NO4/c1-12(20)22-14-8-9-16-15(11-14)18(21)23-17(19-16)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0823 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.3745	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0104387	Sterimol/B1: 2.80475	Sterimol/B2: 3.31641	Sterimol/B3: 3.94311
Sterimol/B4: 4.78408	Sterimol/L: 19.4182

Surface and Volume Properties
Accessible surface: 564.213	Positive charged surface: 292.435	Negative charged surface: 271.777	Volume: 286.25
Hydrophobic surface: 444.376	Hydrophilic surface: 119.837

Pharmacophoric Properties
Hydrogen bond donors: 0	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.