MMsINC Database Search


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MMsINC code: MMs03186986

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

Oc1ccc(cc1)C1(CC(CC(C1)C)(C)C)c1ccc(O)cc1

InChI:

InChI=1/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.531 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -6.79708	SlogP: 5.2301	Reactive groups: 0

Topological Properties
Globularity: 0.416106	Sterimol/B1: 2.32499	Sterimol/B2: 3.03655	Sterimol/B3: 7.38638
Sterimol/B4: 8.35068	Sterimol/L: 12.6357

Surface and Volume Properties
Accessible surface: 534.451	Positive charged surface: 356.816	Negative charged surface: 177.635	Volume: 319.875
Hydrophobic surface: 384.547	Hydrophilic surface: 149.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.