MMsINC Database Search


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MMsINC code: MMs01752204

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O\1c2c(ccc(OC(C(OC)=O)C)c2)C(=O)/C/1=C\c1ccccc1C

InChI:

InChI=1/C20H18O5/c1-12-6-4-5-7-14(12)10-18-19(21)16-9-8-15(11-17(16)25-18)24-13(2)20(22)23-3/h4-11,13H,1-3H3/b18-10+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.852 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.80817	SlogP: 3.55152	Reactive groups: 1

Topological Properties
Globularity: 0.0259349	Sterimol/B1: 1.969	Sterimol/B2: 2.51299	Sterimol/B3: 3.81826
Sterimol/B4: 6.77074	Sterimol/L: 19.5554

Surface and Volume Properties
Accessible surface: 604.251	Positive charged surface: 385.104	Negative charged surface: 219.147	Volume: 319.75
Hydrophobic surface: 515.44	Hydrophilic surface: 88.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.