MMsINC Database Search


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MMsINC code: MMs00634223

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2c(C(=CC1=O)CC)c(OC)cc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8632 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.71738	SlogP: 2.4162	Reactive groups: 0

Topological Properties
Globularity: 0.0577771	Sterimol/B1: 2.08614	Sterimol/B2: 3.60565	Sterimol/B3: 4.8367
Sterimol/B4: 6.53984	Sterimol/L: 12.6157

Surface and Volume Properties
Accessible surface: 443.884	Positive charged surface: 314.825	Negative charged surface: 129.059	Volume: 221.625
Hydrophobic surface: 345.89	Hydrophilic surface: 97.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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.