MMsINC Database Search


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MMsINC code: MMs02285036

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1C(CO)C(O)CC1c1cc(C)c(cc1C)C

InChI:

InChI=1/C14H20O3/c1-8-4-10(3)11(5-9(8)2)13-6-12(16)14(7-15)17-13/h4-5,12-16H,6-7H2,1-3H3/t12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8159 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.86837	SlogP: 1.89056	Reactive groups: 0

Topological Properties
Globularity: 0.0771679	Sterimol/B1: 2.95802	Sterimol/B2: 3.37347	Sterimol/B3: 4.17172
Sterimol/B4: 5.32255	Sterimol/L: 12.8042

Surface and Volume Properties
Accessible surface: 471.835	Positive charged surface: 325.052	Negative charged surface: 146.783	Volume: 243.125
Hydrophobic surface: 371.222	Hydrophilic surface: 100.613

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

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.