MMsINC Database Search


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MMsINC code: MMs01958868

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C16H16O5/c1-9(2)8-20-11-4-5-12-10(3)13(7-15(17)18)16(19)21-14(12)6-11/h4-6H,1,7-8H2,2-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9085 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.55231	SlogP: 2.8087	Reactive groups: 0

Topological Properties
Globularity: 0.0267705	Sterimol/B1: 2.12483	Sterimol/B2: 2.33351	Sterimol/B3: 3.87751
Sterimol/B4: 6.44656	Sterimol/L: 17.1337

Surface and Volume Properties
Accessible surface: 522.871	Positive charged surface: 306.496	Negative charged surface: 216.375	Volume: 268.375
Hydrophobic surface: 334.504	Hydrophilic surface: 188.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01958869
IBS-ZINC06645445