MMsINC Database Search


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MMsINC code: MMs02240291

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C)c1cc2c(cc1OC)C\C(=C/OC)\C2=O

InChI:

InChI=1/C13H14O4/c1-15-7-9-4-8-5-11(16-2)12(17-3)6-10(8)13(9)14/h5-7H,4H2,1-3H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0944 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.27744	SlogP: 1.97287	Reactive groups: 1

Topological Properties
Globularity: 0.0176677	Sterimol/B1: 2.37842	Sterimol/B2: 2.37876	Sterimol/B3: 4.74856
Sterimol/B4: 4.79581	Sterimol/L: 14.1543

Surface and Volume Properties
Accessible surface: 468.958	Positive charged surface: 367.806	Negative charged surface: 101.152	Volume: 224.75
Hydrophobic surface: 403.329	Hydrophilic surface: 65.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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.