MMsINC Database Search


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MMsINC code: MMs02091620

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C)c1cc(O)c(C(=O)CCc2ccc(OC)cc2)c(O)c1

InChI:

InChI=1/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2214 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -2.77794	SlogP: 2.93047	Reactive groups: 0

Topological Properties
Globularity: 0.0463865	Sterimol/B1: 2.75943	Sterimol/B2: 2.99377	Sterimol/B3: 4.52627
Sterimol/B4: 6.48173	Sterimol/L: 17.669

Surface and Volume Properties
Accessible surface: 554.016	Positive charged surface: 396.015	Negative charged surface: 158.001	Volume: 287.75
Hydrophobic surface: 433.337	Hydrophilic surface: 120.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.