MMsINC Database Search


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MMsINC code: MMs01230082

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=CC1=O)CC

InChI:

InChI=1/C13H12O4/c1-3-9-6-13(15)17-12-7-10(16-8(2)14)4-5-11(9)12/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4963 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.97014	SlogP: 2.3243	Reactive groups: 0

Topological Properties
Globularity: 0.0392078	Sterimol/B1: 2.08106	Sterimol/B2: 2.4842	Sterimol/B3: 3.68196
Sterimol/B4: 6.97862	Sterimol/L: 13.3664

Surface and Volume Properties
Accessible surface: 439.624	Positive charged surface: 248.929	Negative charged surface: 190.695	Volume: 215.25
Hydrophobic surface: 308.622	Hydrophilic surface: 131.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.