MMsINC Database Search


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MMsINC code: MMs02548347

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1c(C(=O)C)c(ccc1NC(OC(C)(C)C)=O)C

InChI:

InChI=1/C14H19NO4/c1-8-6-7-10(12(17)11(8)9(2)16)15-13(18)19-14(3,4)5/h6-7,17H,1-5H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7668 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.06966	SlogP: 3.25022	Reactive groups: 0

Topological Properties
Globularity: 0.0545207	Sterimol/B1: 2.52083	Sterimol/B2: 3.15662	Sterimol/B3: 3.55324
Sterimol/B4: 6.04921	Sterimol/L: 15.3042

Surface and Volume Properties
Accessible surface: 509.763	Positive charged surface: 325.28	Negative charged surface: 184.483	Volume: 260
Hydrophobic surface: 345.202	Hydrophilic surface: 164.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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.