MMsINC Database Search


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MMsINC code: MMs03214637

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OCC(O)C(C)=C

InChI:

InChI=1/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4837 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.57735	SlogP: 2.6808	Reactive groups: 0

Topological Properties
Globularity: 0.0613845	Sterimol/B1: 2.38761	Sterimol/B2: 4.5195	Sterimol/B3: 5.59541
Sterimol/B4: 6.7084	Sterimol/L: 13.0491

Surface and Volume Properties
Accessible surface: 515.008	Positive charged surface: 270.666	Negative charged surface: 238.492	Volume: 265.75
Hydrophobic surface: 365.497	Hydrophilic surface: 149.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.