MMsINC Database Search


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MMsINC code: MMs01874655

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

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

InChI:

InChI=1/C18H14O3/c1-12-6-8-15(17(20)10-12)16(19)9-7-14-11-13-4-2-3-5-18(13)21-14/h2-11,20H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3725 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.67373	SlogP: 4.34292	Reactive groups: 1

Topological Properties
Globularity: 0.00317292	Sterimol/B1: 2.16389	Sterimol/B2: 2.50786	Sterimol/B3: 2.64741
Sterimol/B4: 6.09704	Sterimol/L: 17.6269

Surface and Volume Properties
Accessible surface: 536.496	Positive charged surface: 290.633	Negative charged surface: 240.04	Volume: 271.875
Hydrophobic surface: 458.714	Hydrophilic surface: 77.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.