MMsINC Database Search


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MMsINC code: MMs00837752

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)CC(OCC)=O)c1C)CC

InChI:

InChI=1/C14H19NO5/c1-5-19-11(17)7-10(16)12-8(3)13(15-9(12)4)14(18)20-6-2/h15H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0208 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.08603	SlogP: 1.94414	Reactive groups: 1

Topological Properties
Globularity: 0.0368299	Sterimol/B1: 2.13559	Sterimol/B2: 3.84881	Sterimol/B3: 4.81947
Sterimol/B4: 5.45288	Sterimol/L: 19.0761

Surface and Volume Properties
Accessible surface: 559.139	Positive charged surface: 375.387	Negative charged surface: 183.753	Volume: 271.125
Hydrophobic surface: 387.263	Hydrophilic surface: 171.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.