MMsINC Database Search


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MMsINC code: MMs03214592

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6331 kcal/mol

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

Topological Properties
Globularity: 0.061912	Sterimol/B1: 2.40304	Sterimol/B2: 4.51392	Sterimol/B3: 4.96695
Sterimol/B4: 7.30735	Sterimol/L: 13.209

Surface and Volume Properties
Accessible surface: 514.35	Positive charged surface: 270.828	Negative charged surface: 237.748	Volume: 263
Hydrophobic surface: 368.328	Hydrophilic surface: 146.022

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.