MMsINC Database Search


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MMsINC code: MMs03187321

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.869 kcal/mol

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

Topological Properties
Globularity: 0.0223731	Sterimol/B1: 3.07223	Sterimol/B2: 3.10898	Sterimol/B3: 3.69638
Sterimol/B4: 6.89943	Sterimol/L: 15.3063

Surface and Volume Properties
Accessible surface: 538.277	Positive charged surface: 260.076	Negative charged surface: 259.441	Volume: 310.375
Hydrophobic surface: 493.138	Hydrophilic surface: 45.139

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.