MMsINC Database Search


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MMsINC code: MMs02890582

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)c1cc(cc(N)c1)C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C14H19NO4/c1-8(2)18-13(16)10-5-11(7-12(15)6-10)14(17)19-9(3)4/h5-9H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7473 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.17806	SlogP: 2.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0447638	Sterimol/B1: 2.22526	Sterimol/B2: 2.57044	Sterimol/B3: 4.68852
Sterimol/B4: 6.5573	Sterimol/L: 16.69

Surface and Volume Properties
Accessible surface: 548.781	Positive charged surface: 364.6	Negative charged surface: 184.181	Volume: 262.5
Hydrophobic surface: 341.026	Hydrophilic surface: 207.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.