MMsINC Database Search


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MMsINC code: MMs01875094

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

o1c2c(cc1\C=C\C(=O)c1ccc(OC)cc1O)cccc2

InChI:

InChI=1/C18H14O4/c1-21-13-6-8-15(17(20)11-13)16(19)9-7-14-10-12-4-2-3-5-18(12)22-14/h2-11,20H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.929 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.25019	SlogP: 4.0431	Reactive groups: 1

Topological Properties
Globularity: 0.00311874	Sterimol/B1: 2.08699	Sterimol/B2: 2.36304	Sterimol/B3: 2.38676
Sterimol/B4: 7.30512	Sterimol/L: 17.6746

Surface and Volume Properties
Accessible surface: 550.194	Positive charged surface: 326.321	Negative charged surface: 218.192	Volume: 278.25
Hydrophobic surface: 462.63	Hydrophilic surface: 87.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.