MMsINC Database Search


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MMsINC code: MMs02301741

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

Oc1ccc(cc1)C(C(C1CC1)c1ccc(O)cc1)C1CC1

InChI:

InChI=1/C20H22O2/c21-17-9-5-15(6-10-17)19(13-1-2-13)20(14-3-4-14)16-7-11-18(22)12-8-16/h5-14,19-22H,1-4H2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.326 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -6.03952	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.159067	Sterimol/B1: 2.45981	Sterimol/B2: 4.90154	Sterimol/B3: 4.99993
Sterimol/B4: 6.04791	Sterimol/L: 15.4117

Surface and Volume Properties
Accessible surface: 532.833	Positive charged surface: 356.637	Negative charged surface: 176.196	Volume: 308.5
Hydrophobic surface: 374.372	Hydrophilic surface: 158.461

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.