MMsINC Database Search


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MMsINC code: MMs02261124

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

O1c2c(C=C(C1c1ccc(O)cc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H16O2/c22-18-12-10-16(11-13-18)21-19(15-6-2-1-3-7-15)14-17-8-4-5-9-20(17)23-21/h1-14,21-22H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.136 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.24692	SlogP: 5.162	Reactive groups: 0

Topological Properties
Globularity: 0.176654	Sterimol/B1: 3.37666	Sterimol/B2: 3.47471	Sterimol/B3: 4.0193
Sterimol/B4: 7.6306	Sterimol/L: 14.2343

Surface and Volume Properties
Accessible surface: 533.441	Positive charged surface: 303.27	Negative charged surface: 230.17	Volume: 299.5
Hydrophobic surface: 467.825	Hydrophilic surface: 65.616

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

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Ions/Tautomers related molecules: no related molecules available.