MMsINC Database Search


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MMsINC code: MMs01484222

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCCOc1ccccc1)=O

InChI:

InChI=1/C18H14O5/c19-15-12-17(23-16-9-5-4-8-14(15)16)18(20)22-11-10-21-13-6-2-1-3-7-13/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8923 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.03348	SlogP: 2.7678	Reactive groups: 1

Topological Properties
Globularity: 0.0399063	Sterimol/B1: 3.30157	Sterimol/B2: 3.52548	Sterimol/B3: 3.62302
Sterimol/B4: 7.01696	Sterimol/L: 16.4711

Surface and Volume Properties
Accessible surface: 571.215	Positive charged surface: 326.72	Negative charged surface: 244.495	Volume: 286.75
Hydrophobic surface: 483.579	Hydrophilic surface: 87.636

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.