MMsINC Database Search


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MMsINC code: MMs00634199

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

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

InChI:

InChI=1/C14H14O5/c1-7-4-10(15)13-8(2)9(6-12(16)18-3)14(17)19-11(13)5-7/h4-5,15H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9821 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.51305	SlogP: 1.95622	Reactive groups: 1

Topological Properties
Globularity: 0.0758349	Sterimol/B1: 2.84347	Sterimol/B2: 3.8637	Sterimol/B3: 3.99324
Sterimol/B4: 5.00777	Sterimol/L: 15.2496

Surface and Volume Properties
Accessible surface: 472.515	Positive charged surface: 312.935	Negative charged surface: 159.58	Volume: 239.625
Hydrophobic surface: 350.137	Hydrophilic surface: 122.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.