MMsINC Database Search


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MMsINC code: MMs03187319

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

OC(C(O)c1cc2c(cc1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H18O2/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(24)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,21-24H/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.927 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.47702	SlogP: 4.951	Reactive groups: 0

Topological Properties
Globularity: 0.019107	Sterimol/B1: 2.90028	Sterimol/B2: 3.357	Sterimol/B3: 4.63361
Sterimol/B4: 5.41604	Sterimol/L: 16.8393

Surface and Volume Properties
Accessible surface: 554.134	Positive charged surface: 268.991	Negative charged surface: 264.751	Volume: 311.75
Hydrophobic surface: 499.653	Hydrophilic surface: 54.481

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

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.