MMsINC Database Search


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MMsINC code: MMs00823589

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OC)C(N)CC(OCC)=O

InChI:

InChI=1/C14H21NO4/c1-4-18-13-8-10(6-7-12(13)17-3)11(15)9-14(16)19-5-2/h6-8,11H,4-5,9,15H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4845 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.09507	SlogP: 2.1424	Reactive groups: 1

Topological Properties
Globularity: 0.0668548	Sterimol/B1: 2.48645	Sterimol/B2: 3.37784	Sterimol/B3: 4.18911
Sterimol/B4: 8.3389	Sterimol/L: 16.2752

Surface and Volume Properties
Accessible surface: 550.442	Positive charged surface: 412.653	Negative charged surface: 137.789	Volume: 269
Hydrophobic surface: 411.301	Hydrophilic surface: 139.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.