MMsINC Database Search


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MMsINC code: MMs03546605

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

OC1c2c(-c3c(cccc3)C1O)c(c1c(cccc1)c2CO)CO

InChI:

InChI=1/C20H18O4/c21-9-15-11-5-1-2-6-12(11)16(10-22)18-17(15)13-7-3-4-8-14(13)19(23)20(18)24/h1-8,19-24H,9-10H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.39 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.92206	SlogP: 3.2956	Reactive groups: 0

Topological Properties
Globularity: 0.0840867	Sterimol/B1: 3.34421	Sterimol/B2: 3.75309	Sterimol/B3: 3.89964
Sterimol/B4: 7.48167	Sterimol/L: 14.3165

Surface and Volume Properties
Accessible surface: 520.515	Positive charged surface: 325.17	Negative charged surface: 182.61	Volume: 300
Hydrophobic surface: 337.138	Hydrophilic surface: 183.377

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.