MMsINC Database Search


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MMsINC code: MMs01324399

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

o1c(C)c(cc1C)C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C13H18O4/c1-8-6-10(9(2)17-8)12(15)16-7-11(14)13(3,4)5/h6H,7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8101 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.93606	SlogP: 2.66844	Reactive groups: 1

Topological Properties
Globularity: 0.0491425	Sterimol/B1: 2.30963	Sterimol/B2: 3.62261	Sterimol/B3: 3.62501
Sterimol/B4: 6.79154	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 491.59	Positive charged surface: 301.118	Negative charged surface: 190.472	Volume: 240.75
Hydrophobic surface: 371.514	Hydrophilic surface: 120.076

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.