MMsINC Database Search


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MMsINC code: MMs02284251

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(=O)C(NC(=O)CC\C(=C\c1ccccc1)\C)CO)C

InChI:

InChI=1/C16H21NO4/c1-12(10-13-6-4-3-5-7-13)8-9-15(19)17-14(11-18)16(20)21-2/h3-7,10,14,18H,8-9,11H2,1-2H3,(H,17,19)/b12-10-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1171 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.9636	SlogP: 1.5202	Reactive groups: 0

Topological Properties
Globularity: 0.0668347	Sterimol/B1: 2.0322	Sterimol/B2: 2.82406	Sterimol/B3: 4.00993
Sterimol/B4: 8.94951	Sterimol/L: 15.5728

Surface and Volume Properties
Accessible surface: 566.987	Positive charged surface: 389.619	Negative charged surface: 177.368	Volume: 289.25
Hydrophobic surface: 453.781	Hydrophilic surface: 113.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.