MMsINC Database Search


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MMsINC code: MMs00018866

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(=O)C(CN(Cc1ccccc1)CCC(OC)=O)C)C

InChI:

InChI=1/C16H23NO4/c1-13(16(19)21-3)11-17(10-9-15(18)20-2)12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5187 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.03828	SlogP: 2.1272	Reactive groups: 1

Topological Properties
Globularity: 0.124483	Sterimol/B1: 2.28348	Sterimol/B2: 5.2854	Sterimol/B3: 5.8757
Sterimol/B4: 7.10973	Sterimol/L: 14.4548

Surface and Volume Properties
Accessible surface: 571.034	Positive charged surface: 420.044	Negative charged surface: 150.989	Volume: 298.5
Hydrophobic surface: 470.584	Hydrophilic surface: 100.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00018867
ACROSORGANICS-ZINC06660985