MMsINC Database Search


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MMsINC code: MMs03912654

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

O1c2c(C3=C(C(=O)CC3)C1=O)c(O)cc1OC3OC=CC3c12

InChI:

InChI=1/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1344 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -3.10407	SlogP: 1.7737	Reactive groups: 1

Topological Properties
Globularity: 0.0714419	Sterimol/B1: 2.53992	Sterimol/B2: 2.74439	Sterimol/B3: 4.2198
Sterimol/B4: 7.36698	Sterimol/L: 13.0089

Surface and Volume Properties
Accessible surface: 462.261	Positive charged surface: 270.376	Negative charged surface: 191.885	Volume: 246.375
Hydrophobic surface: 273.242	Hydrophilic surface: 189.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.