MMsINC Database Search


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MMsINC code: MMs02742206

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(CC)c1cc(NC(OC(C)C)=O)ccc1OCC

InChI:

InChI=1/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9444 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -3.07339	SlogP: 3.4409	Reactive groups: 0

Topological Properties
Globularity: 0.0428052	Sterimol/B1: 2.56688	Sterimol/B2: 3.3379	Sterimol/B3: 3.57943
Sterimol/B4: 9.21579	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 558.985	Positive charged surface: 404.462	Negative charged surface: 154.524	Volume: 268
Hydrophobic surface: 406.449	Hydrophilic surface: 152.536

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.