MMsINC Database Search


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MMsINC code: MMs00612299

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

O1c2c(C(=CC1=O)CCC)c(OC(=O)C)cc(OC(=O)C)c2

InChI:

InChI=1/C16H16O6/c1-4-5-11-6-15(19)22-14-8-12(20-9(2)17)7-13(16(11)14)21-10(3)18/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.54 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -4.83888	SlogP: 2.6397	Reactive groups: 0

Topological Properties
Globularity: 0.0417599	Sterimol/B1: 2.41629	Sterimol/B2: 3.44692	Sterimol/B3: 5.09947
Sterimol/B4: 7.39742	Sterimol/L: 14.7002

Surface and Volume Properties
Accessible surface: 516.632	Positive charged surface: 299.703	Negative charged surface: 216.929	Volume: 275.5
Hydrophobic surface: 358.645	Hydrophilic surface: 157.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.