MMsINC Database Search


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MMsINC code: MMs00924134

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C16H14O5/c1-7-9(3)20-13-6-14-11(4-10(7)13)8(2)12(5-15(17)18)16(19)21-14/h4,6H,5H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9374 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.90794	SlogP: 3.21684	Reactive groups: 0

Topological Properties
Globularity: 0.0365814	Sterimol/B1: 2.06618	Sterimol/B2: 2.71872	Sterimol/B3: 3.47959
Sterimol/B4: 6.73332	Sterimol/L: 15.4759

Surface and Volume Properties
Accessible surface: 494.835	Positive charged surface: 281.48	Negative charged surface: 207.549	Volume: 259.5
Hydrophobic surface: 341.645	Hydrophilic surface: 153.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00924135
CHEMDIV-ZINC04043970