MMsINC Database Search


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MMsINC code: MMs02092165

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C16H21NO4/c1-3-21-16(19)13-8-10-17(11-9-13)15(18)12-4-6-14(20-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1158 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.51964	SlogP: 2.1105	Reactive groups: 0

Topological Properties
Globularity: 0.0670666	Sterimol/B1: 2.16719	Sterimol/B2: 3.53335	Sterimol/B3: 3.76648
Sterimol/B4: 7.82377	Sterimol/L: 16.4009

Surface and Volume Properties
Accessible surface: 550.265	Positive charged surface: 404.412	Negative charged surface: 145.853	Volume: 285.625
Hydrophobic surface: 451.463	Hydrophilic surface: 98.802

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.