MMsINC Database Search


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MMsINC code: MMs00614145

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2)C(=CC1=O)C

InChI:

InChI=1/C18H16O3/c1-12-4-3-5-14(8-12)11-20-15-6-7-16-13(2)9-18(19)21-17(16)10-15/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9238 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.3936	SlogP: 4.16272	Reactive groups: 0

Topological Properties
Globularity: 0.0667352	Sterimol/B1: 2.22286	Sterimol/B2: 4.18208	Sterimol/B3: 4.36538
Sterimol/B4: 6.01085	Sterimol/L: 16.3021

Surface and Volume Properties
Accessible surface: 531.086	Positive charged surface: 297.776	Negative charged surface: 233.31	Volume: 275.5
Hydrophobic surface: 456.382	Hydrophilic surface: 74.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.