MMsINC Database Search


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MMsINC code: MMs03523012

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2cc(OC)ccc2CC(O)C1c1cc(C)c(O)cc1

InChI:

InChI=1/C17H18O4/c1-10-7-12(4-6-14(10)18)17-15(19)8-11-3-5-13(20-2)9-16(11)21-17/h3-7,9,15,17-19H,8H2,1-2H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5228 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.03339	SlogP: 2.84179	Reactive groups: 0

Topological Properties
Globularity: 0.0609704	Sterimol/B1: 2.32494	Sterimol/B2: 4.01746	Sterimol/B3: 4.43405
Sterimol/B4: 4.98694	Sterimol/L: 16.2905

Surface and Volume Properties
Accessible surface: 527.594	Positive charged surface: 365.39	Negative charged surface: 162.204	Volume: 276.625
Hydrophobic surface: 429.839	Hydrophilic surface: 97.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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.