MMsINC Database Search


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MMsINC code: MMs02291188

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

Oc1cc(-c2ccc(cc2C)C)c(O)cc1-c1ccc(cc1C)C

InChI:

InChI=1/C22H22O2/c1-13-5-7-17(15(3)9-13)19-11-22(24)20(12-21(19)23)18-8-6-14(2)10-16(18)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)=101.746 kcal/mol

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

Topological Properties
Globularity: 0.0480341	Sterimol/B1: 3.94979	Sterimol/B2: 4.06119	Sterimol/B3: 4.08262
Sterimol/B4: 5.02645	Sterimol/L: 18.2044

Surface and Volume Properties
Accessible surface: 595.164	Positive charged surface: 375.4	Negative charged surface: 217.268	Volume: 332.5
Hydrophobic surface: 521.097	Hydrophilic surface: 74.067

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.