MMsINC Database Search


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MMsINC code: MMs02690325

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1CC(Cc2ccc(OC)cc2)(CO)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18O4/c1-21-14-8-6-13(7-9-14)10-18(11-19)12-22-16-5-3-2-4-15(16)17(18)20/h2-9,19H,10-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.862 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.19726	SlogP: 2.49167	Reactive groups: 0

Topological Properties
Globularity: 0.100649	Sterimol/B1: 3.56945	Sterimol/B2: 3.63573	Sterimol/B3: 3.69422
Sterimol/B4: 5.77915	Sterimol/L: 15.2692

Surface and Volume Properties
Accessible surface: 517.969	Positive charged surface: 347.809	Negative charged surface: 170.16	Volume: 287.125
Hydrophobic surface: 437.25	Hydrophilic surface: 80.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.