MMsINC Database Search


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MMsINC code: MMs02492988

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C(C(O)c2ccccc2)(C)C(OC1(C)C)=O

InChI:

InChI=1/C13H16O4/c1-12(2)16-11(15)13(3,17-12)10(14)9-7-5-4-6-8-9/h4-8,10,14H,1-3H3/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7319 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.89314	SlogP: 1.8837	Reactive groups: 0

Topological Properties
Globularity: 0.181643	Sterimol/B1: 2.23724	Sterimol/B2: 4.28249	Sterimol/B3: 4.51128
Sterimol/B4: 5.02707	Sterimol/L: 11.9748

Surface and Volume Properties
Accessible surface: 433.118	Positive charged surface: 239.153	Negative charged surface: 193.965	Volume: 225.625
Hydrophobic surface: 292.677	Hydrophilic surface: 140.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.