MMsINC Database Search


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MMsINC code: MMs02137718

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2c(C(=O)C=C1CCC)c(O)ccc2OC

InChI:

InChI=1/C13H14O4/c1-3-4-8-7-10(15)12-9(14)5-6-11(16-2)13(12)17-8/h5-7,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9612 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.19337	SlogP: 2.6599	Reactive groups: 1

Topological Properties
Globularity: 0.0403774	Sterimol/B1: 2.43229	Sterimol/B2: 3.13612	Sterimol/B3: 4.69516
Sterimol/B4: 6.21712	Sterimol/L: 12.9286

Surface and Volume Properties
Accessible surface: 462.834	Positive charged surface: 322.418	Negative charged surface: 140.416	Volume: 221.375
Hydrophobic surface: 347.496	Hydrophilic surface: 115.338

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.