MMsINC Database Search


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MMsINC code: MMs03422696

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1cc(OCC)cc(O)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C18H18O5/c1-3-23-14-10-16(21)18(17(11-14)22-2)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19,21H,3H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5953 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.66758	SlogP: 3.4012	Reactive groups: 1

Topological Properties
Globularity: 0.091978	Sterimol/B1: 2.91388	Sterimol/B2: 3.08328	Sterimol/B3: 5.66968
Sterimol/B4: 6.85993	Sterimol/L: 17.935

Surface and Volume Properties
Accessible surface: 603.169	Positive charged surface: 391.348	Negative charged surface: 211.82	Volume: 301.875
Hydrophobic surface: 445.405	Hydrophilic surface: 157.764

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.