MMsINC Database Search


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MMsINC code: MMs02360420

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC1(CC(c2c(cccc2)C1O)(C)C)Cc1ccccc1

InChI:

InChI=1/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.634 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.19881	SlogP: 3.47057	Reactive groups: 0

Topological Properties
Globularity: 0.135579	Sterimol/B1: 2.61042	Sterimol/B2: 2.81223	Sterimol/B3: 4.30556
Sterimol/B4: 7.31801	Sterimol/L: 13.3575

Surface and Volume Properties
Accessible surface: 494.301	Positive charged surface: 312.371	Negative charged surface: 181.93	Volume: 290.875
Hydrophobic surface: 435.712	Hydrophilic surface: 58.589

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.