MMsINC Database Search


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MMsINC code: MMs00086621

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H15NO5/c1-22-18(21)13-4-2-3-5-14(13)19-17(20)9-7-12-6-8-15-16(10-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7454 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.19752	SlogP: 2.8538	Reactive groups: 0

Topological Properties
Globularity: 0.0161106	Sterimol/B1: 1.969	Sterimol/B2: 2.31695	Sterimol/B3: 3.24179
Sterimol/B4: 8.93582	Sterimol/L: 17.924

Surface and Volume Properties
Accessible surface: 581.826	Positive charged surface: 369.126	Negative charged surface: 212.701	Volume: 299.625
Hydrophobic surface: 461.042	Hydrophilic surface: 120.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.