MMsINC Database Search


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MMsINC code: MMs00062926

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C15H16O5/c1-4-18-15(17)10(3)19-11-5-6-12-9(2)7-14(16)20-13(12)8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7475 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.21437	SlogP: 2.3393	Reactive groups: 0

Topological Properties
Globularity: 0.044184	Sterimol/B1: 2.2657	Sterimol/B2: 4.68193	Sterimol/B3: 4.77384
Sterimol/B4: 5.07428	Sterimol/L: 16.8144

Surface and Volume Properties
Accessible surface: 516.144	Positive charged surface: 312.52	Negative charged surface: 203.624	Volume: 260.375
Hydrophobic surface: 365.342	Hydrophilic surface: 150.802

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.