MMsINC Database Search


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MMsINC code: MMs02261235

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

Oc1c(cc(O)cc1-c1ccc(cc1C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C22H22O2/c1-13-5-7-18(15(3)9-13)20-11-17(23)12-21(22(20)24)19-8-6-14(2)10-16(19)4/h5-12,23-24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.274 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -7.40942	SlogP: 5.66548	Reactive groups: 0

Topological Properties
Globularity: 0.11865	Sterimol/B1: 2.51015	Sterimol/B2: 2.9638	Sterimol/B3: 4.91396
Sterimol/B4: 7.8473	Sterimol/L: 16.8984

Surface and Volume Properties
Accessible surface: 586.309	Positive charged surface: 369.928	Negative charged surface: 213.432	Volume: 333.875
Hydrophobic surface: 508.403	Hydrophilic surface: 77.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.