MMsINC Database Search


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MMsINC code: MMs03483286

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C)c1c(OC)c-2c(cc1O)CCc1cc(O)c(OC)cc1-2

InChI:

InChI=1/C17H18O5/c1-20-14-8-11-9(6-12(14)18)4-5-10-7-13(19)16(21-2)17(22-3)15(10)11/h6-8,18-19H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.31 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -4.0843	SlogP: 2.88914	Reactive groups: 0

Topological Properties
Globularity: 0.0938177	Sterimol/B1: 2.391	Sterimol/B2: 2.54753	Sterimol/B3: 4.14801
Sterimol/B4: 8.69113	Sterimol/L: 13.2533

Surface and Volume Properties
Accessible surface: 510.87	Positive charged surface: 400.729	Negative charged surface: 103.869	Volume: 283.25
Hydrophobic surface: 402.056	Hydrophilic surface: 108.814

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.