MMsINC Database Search


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MMsINC code: MMs00618189

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(ccc(OCC(=O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C13H12O4/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3038 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.49049	SlogP: 1.9767	Reactive groups: 1

Topological Properties
Globularity: 0.0125918	Sterimol/B1: 1.97983	Sterimol/B2: 2.37752	Sterimol/B3: 2.38011
Sterimol/B4: 6.42102	Sterimol/L: 14.4862

Surface and Volume Properties
Accessible surface: 454.34	Positive charged surface: 251.34	Negative charged surface: 203	Volume: 214.625
Hydrophobic surface: 335.723	Hydrophilic surface: 118.617

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.