MMsINC Database Search


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MMsINC code: MMs02418987

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

OC(C(c1ccccc1)c1ccccc1)C(O)C(O)CO

InChI:

InChI=1/C17H20O4/c18-11-14(19)16(20)17(21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-21H,11H2/t14-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.331 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -2.25221	SlogP: 0.8935	Reactive groups: 0

Topological Properties
Globularity: 0.203787	Sterimol/B1: 2.54473	Sterimol/B2: 3.6516	Sterimol/B3: 4.01651
Sterimol/B4: 8.18878	Sterimol/L: 14.3754

Surface and Volume Properties
Accessible surface: 519.957	Positive charged surface: 317.279	Negative charged surface: 202.679	Volume: 279.25
Hydrophobic surface: 387.426	Hydrophilic surface: 132.531

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.