MMsINC Database Search


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MMsINC code: MMs01976320

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(cccc2)C(=O)C(OC(C(O)=O)C)=C1c1occc1

InChI:

InChI=1/C16H12O6/c1-9(16(18)19)21-15-13(17)10-5-2-3-6-11(10)22-14(15)12-7-4-8-20-12/h2-9H,1H3,(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2886 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -4.70952	SlogP: 2.7132	Reactive groups: 1

Topological Properties
Globularity: 0.0329373	Sterimol/B1: 2.11763	Sterimol/B2: 2.34873	Sterimol/B3: 3.49076
Sterimol/B4: 8.84224	Sterimol/L: 13.8574

Surface and Volume Properties
Accessible surface: 490.911	Positive charged surface: 268.436	Negative charged surface: 222.476	Volume: 264.25
Hydrophobic surface: 362.201	Hydrophilic surface: 128.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01976321
IFLAB-ZINC00151193