MMsINC Database Search


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MMsINC code: MMs02226624

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(C(=O)C=C1CCC)c(O)cc1c2c(OC)cc(O)c1

InChI:

InChI=1/C17H16O5/c1-3-4-11-8-13(20)16-12(19)6-9-5-10(18)7-14(21-2)15(9)17(16)22-11/h5-8,18-19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5901 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -4.7093	SlogP: 3.5187	Reactive groups: 1

Topological Properties
Globularity: 0.0357792	Sterimol/B1: 2.44826	Sterimol/B2: 3.19717	Sterimol/B3: 4.20807
Sterimol/B4: 7.21946	Sterimol/L: 14.243

Surface and Volume Properties
Accessible surface: 517.065	Positive charged surface: 347.081	Negative charged surface: 158.913	Volume: 276.125
Hydrophobic surface: 359.98	Hydrophilic surface: 157.085

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: no related molecules available.