MMsINC Database Search


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MMsINC code: MMs02711597

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

OC1C(CC(O)CC1(Cc1ccccc1)CO)(Cc1ccccc1)CO

InChI:

InChI=1/C22H28O4/c23-15-21(11-17-7-3-1-4-8-17)13-19(25)14-22(16-24,20(21)26)12-18-9-5-2-6-10-18/h1-10,19-20,23-26H,11-16H2/t19-,20-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=250.81 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -2.89328	SlogP: 1.94474	Reactive groups: 0

Topological Properties
Globularity: 0.144891	Sterimol/B1: 3.24611	Sterimol/B2: 3.58955	Sterimol/B3: 4.24399
Sterimol/B4: 5.61788	Sterimol/L: 16.4523

Surface and Volume Properties
Accessible surface: 561.308	Positive charged surface: 380.918	Negative charged surface: 180.39	Volume: 347.375
Hydrophobic surface: 450.18	Hydrophilic surface: 111.128

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.