MMsINC Database Search


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MMsINC code: MMs02857226

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

OCc1c2c(c3c(c1)cc(cc3C)C)c1c(cc2)cccc1

InChI:

InChI=1/C21H18O/c1-13-9-14(2)20-16(10-13)11-17(12-22)19-8-7-15-5-3-4-6-18(15)21(19)20/h3-11,22H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.232 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -7.73738	SlogP: 5.52174	Reactive groups: 0

Topological Properties
Globularity: 0.0818881	Sterimol/B1: 2.91852	Sterimol/B2: 3.65939	Sterimol/B3: 4.22841
Sterimol/B4: 8.43526	Sterimol/L: 13.6094

Surface and Volume Properties
Accessible surface: 520.772	Positive charged surface: 303.661	Negative charged surface: 194.851	Volume: 293
Hydrophobic surface: 467.2	Hydrophilic surface: 53.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.