MMsINC Database Search


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MMsINC code: MMs00106564

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C18H16O3/c1-12-10-18(19)21-17-11-15(8-9-16(12)17)20-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2387 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.24689	SlogP: 4.2444	Reactive groups: 0

Topological Properties
Globularity: 0.0554066	Sterimol/B1: 2.84602	Sterimol/B2: 3.08912	Sterimol/B3: 4.32417
Sterimol/B4: 6.4339	Sterimol/L: 16.209

Surface and Volume Properties
Accessible surface: 522.733	Positive charged surface: 287.043	Negative charged surface: 235.69	Volume: 275.625
Hydrophobic surface: 436.986	Hydrophilic surface: 85.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.