MMsINC Database Search


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MMsINC code: MMs01230418

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

o1c(ccc1\C=C\1/Oc2c(cc(cc2)C(OC)=O)C/1=O)C

InChI:

InChI=1/C16H12O5/c1-9-3-5-11(20-9)8-14-15(17)12-7-10(16(18)19-2)4-6-13(12)21-14/h3-8H,1-2H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7784 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -4.99518	SlogP: 2.99082	Reactive groups: 1

Topological Properties
Globularity: 0.00499283	Sterimol/B1: 2.04919	Sterimol/B2: 2.37627	Sterimol/B3: 2.51221
Sterimol/B4: 7.41468	Sterimol/L: 17.0939

Surface and Volume Properties
Accessible surface: 529.096	Positive charged surface: 325.383	Negative charged surface: 203.713	Volume: 259.875
Hydrophobic surface: 442.015	Hydrophilic surface: 87.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.