MMsINC Database Search


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MMsINC code: MMs02347973

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

OC(Cc1cc(C)c(cc1)C)(CC(O)(Cc1ccccc1)C)C

InChI:

InChI=1/C21H28O2/c1-16-10-11-19(12-17(16)2)14-21(4,23)15-20(3,22)13-18-8-6-5-7-9-18/h5-12,22-23H,13-15H2,1-4H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.785 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -4.64823	SlogP: 3.98068	Reactive groups: 0

Topological Properties
Globularity: 0.0737436	Sterimol/B1: 2.25392	Sterimol/B2: 3.63334	Sterimol/B3: 4.75925
Sterimol/B4: 5.24073	Sterimol/L: 17.8011

Surface and Volume Properties
Accessible surface: 585.091	Positive charged surface: 363.129	Negative charged surface: 221.962	Volume: 336.375
Hydrophobic surface: 520.064	Hydrophilic surface: 65.027

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.