MMsINC Database Search


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MMsINC code: MMs00760007

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2cc(OC(C(O)=O)C)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C17H14O6/c1-9(16(18)19)22-11-4-6-13-12-5-3-10(21-2)7-14(12)17(20)23-15(13)8-11/h3-9H,1-2H3,(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.472 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -5.11537	SlogP: 2.7467	Reactive groups: 0

Topological Properties
Globularity: 0.0264888	Sterimol/B1: 2.07565	Sterimol/B2: 2.62768	Sterimol/B3: 4.08647
Sterimol/B4: 6.22549	Sterimol/L: 18.0227

Surface and Volume Properties
Accessible surface: 526.895	Positive charged surface: 307.959	Negative charged surface: 208.877	Volume: 279.125
Hydrophobic surface: 336.555	Hydrophilic surface: 190.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00760008
CHEMBRIDGE-ZINC04029654