MMsINC Database Search


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MMsINC code: MMs02669003

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1cc(C)c(nc1C)C(OCC)=O)CC

InChI:

InChI=1/C13H17NO4/c1-5-17-12(15)10-7-8(3)11(14-9(10)4)13(16)18-6-2/h7H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5192 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.1714	SlogP: 2.05184	Reactive groups: 0

Topological Properties
Globularity: 0.0175782	Sterimol/B1: 2.4215	Sterimol/B2: 2.53334	Sterimol/B3: 4.12898
Sterimol/B4: 5.56992	Sterimol/L: 17.0962

Surface and Volume Properties
Accessible surface: 513.985	Positive charged surface: 367.202	Negative charged surface: 146.784	Volume: 245.875
Hydrophobic surface: 394.399	Hydrophilic surface: 119.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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.