MMsINC Database Search


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MMsINC code: MMs01367040

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(CCOC(=O)c1ccc(O)cc1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2422 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.62697	SlogP: 3.0267	Reactive groups: 0

Topological Properties
Globularity: 0.0329815	Sterimol/B1: 2.51671	Sterimol/B2: 3.45473	Sterimol/B3: 4.42789
Sterimol/B4: 5.77633	Sterimol/L: 19.2164

Surface and Volume Properties
Accessible surface: 595.529	Positive charged surface: 381.559	Negative charged surface: 213.97	Volume: 292.75
Hydrophobic surface: 471.561	Hydrophilic surface: 123.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.