MMsINC Database Search


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MMsINC code: MMs00831465

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1c2cc(O)ccc2-c2c(c(OC)c(OC)c(OC)c2)C1=O

InChI:

InChI=1/C16H14O6/c1-19-12-7-10-9-5-4-8(17)6-11(9)22-16(18)13(10)15(21-3)14(12)20-2/h4-7,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.251 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -4.48075	SlogP: 2.6176	Reactive groups: 0

Topological Properties
Globularity: 0.0572527	Sterimol/B1: 2.33576	Sterimol/B2: 2.79326	Sterimol/B3: 3.62443
Sterimol/B4: 9.03362	Sterimol/L: 14.776

Surface and Volume Properties
Accessible surface: 507.818	Positive charged surface: 367.909	Negative charged surface: 129.218	Volume: 268.25
Hydrophobic surface: 390.624	Hydrophilic surface: 117.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.