MMsINC Database Search


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MMsINC code: MMs02298499

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O(C)C1(c2c(ccc(c2)C)C(OC)(c2c1cccc2)C)C

InChI:

InChI=1/C19H22O2/c1-13-10-11-16-17(12-13)19(3,21-5)15-9-7-6-8-14(15)18(16,2)20-4/h6-12H,1-5H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.405 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.63592	SlogP: 4.75122	Reactive groups: 0

Topological Properties
Globularity: 0.205206	Sterimol/B1: 3.48974	Sterimol/B2: 4.26013	Sterimol/B3: 4.50528
Sterimol/B4: 5.25067	Sterimol/L: 13.1331

Surface and Volume Properties
Accessible surface: 495.908	Positive charged surface: 345.755	Negative charged surface: 150.153	Volume: 292.875
Hydrophobic surface: 451.709	Hydrophilic surface: 44.199

Pharmacophoric Properties
Hydrogen bond donors: 0	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.