MMsINC Database Search


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MMsINC code: MMs00762946

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

o1c2c(c(C)c1C(OCC)=O)C(=O)CC(C2)(C)C

InChI:

InChI=1/C14H18O4/c1-5-17-13(16)12-8(2)11-9(15)6-14(3,4)7-10(11)18-12/h5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0854 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.76169	SlogP: 2.91979	Reactive groups: 0

Topological Properties
Globularity: 0.0593218	Sterimol/B1: 2.27881	Sterimol/B2: 3.27075	Sterimol/B3: 3.51129
Sterimol/B4: 6.71202	Sterimol/L: 14.9486

Surface and Volume Properties
Accessible surface: 479.539	Positive charged surface: 324.632	Negative charged surface: 154.907	Volume: 245.125
Hydrophobic surface: 344.355	Hydrophilic surface: 135.184

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.