MMsINC Database Search


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MMsINC code: MMs02766991

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1c(cc(cc1C)Cc1cc(C)c(O)c(c1)C)C(C)(C)C

InChI:

InChI=1/C20H26O2/c1-12-7-15(8-13(2)18(12)21)10-16-9-14(3)19(22)17(11-16)20(4,5)6/h7-9,11,21-22H,10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0695 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -4.9649	SlogP: 4.91133	Reactive groups: 0

Topological Properties
Globularity: 0.115079	Sterimol/B1: 2.02323	Sterimol/B2: 3.27542	Sterimol/B3: 4.60828
Sterimol/B4: 8.65755	Sterimol/L: 14.1448

Surface and Volume Properties
Accessible surface: 568.471	Positive charged surface: 385.455	Negative charged surface: 183.016	Volume: 320.75
Hydrophobic surface: 461.876	Hydrophilic surface: 106.595

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.