MMsINC Database Search


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MMsINC code: MMs00867142

Type: Neutral
Formula: C₁₄H₁₄O₆

SMILES:

O1c2c(C(C)=C(CC(OCC)=O)C1=O)c(O)cc(O)c2

InChI:

InChI=1/C14H14O6/c1-3-19-12(17)6-9-7(2)13-10(16)4-8(15)5-11(13)20-14(9)18/h4-5,15-16H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5984 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -3.00439	SlogP: 1.7435	Reactive groups: 1

Topological Properties
Globularity: 0.0599524	Sterimol/B1: 2.61031	Sterimol/B2: 4.08399	Sterimol/B3: 4.12106
Sterimol/B4: 4.6253	Sterimol/L: 15.9895

Surface and Volume Properties
Accessible surface: 486.83	Positive charged surface: 311.594	Negative charged surface: 175.236	Volume: 246.25
Hydrophobic surface: 295.219	Hydrophilic surface: 191.611

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