MMsINC Database Search


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MMsINC code: MMs00760550

Type: Neutral
Formula: C₁₄H₁₂O₇

SMILES:

O1c2c(ccc(OCC(O)=O)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C14H12O7/c1-7-9-3-2-8(20-6-13(17)18)4-11(9)21-14(19)10(7)5-12(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8043 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: -3.03497	SlogP: 1.3172	Reactive groups: 0

Topological Properties
Globularity: 0.0319151	Sterimol/B1: 2.11552	Sterimol/B2: 2.36924	Sterimol/B3: 3.84904
Sterimol/B4: 6.43512	Sterimol/L: 17.0619

Surface and Volume Properties
Accessible surface: 492.245	Positive charged surface: 280.581	Negative charged surface: 211.663	Volume: 246.75
Hydrophobic surface: 236.801	Hydrophilic surface: 255.444

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00760551
CHEMBRIDGE-ZINC04042935