MMsINC Database Search


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MMsINC code: MMs03427993

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2cc(C(=O)C)c(O)cc2CC1C(COC(=O)C)=C

InChI:

InChI=1/C15H16O5/c1-8(7-19-10(3)17)14-5-11-4-13(18)12(9(2)16)6-15(11)20-14/h4,6,14,18H,1,5,7H2,2-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9764 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -2.4908	SlogP: 2.01757	Reactive groups: 0

Topological Properties
Globularity: 0.0984791	Sterimol/B1: 2.21725	Sterimol/B2: 3.40487	Sterimol/B3: 4.57354
Sterimol/B4: 6.52526	Sterimol/L: 15.682

Surface and Volume Properties
Accessible surface: 522.723	Positive charged surface: 314.944	Negative charged surface: 207.778	Volume: 260.5
Hydrophobic surface: 347.589	Hydrophilic surface: 175.134

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