MMsINC Database Search


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MMsINC code: MMs02215281

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)c1c(C)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C14H19NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5604 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.64532	SlogP: 2.36026	Reactive groups: 0

Topological Properties
Globularity: 0.0696479	Sterimol/B1: 2.19303	Sterimol/B2: 2.75571	Sterimol/B3: 4.57753
Sterimol/B4: 6.6184	Sterimol/L: 15.5659

Surface and Volume Properties
Accessible surface: 531.844	Positive charged surface: 352.595	Negative charged surface: 179.249	Volume: 262.875
Hydrophobic surface: 419.712	Hydrophilic surface: 112.132

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.