MMsINC Database Search


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MMsINC code: MMs02513252

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)=71.6722 kcal/mol

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

Topological Properties
Globularity: 0.031924	Sterimol/B1: 2.30413	Sterimol/B2: 2.51081	Sterimol/B3: 4.068
Sterimol/B4: 5.97968	Sterimol/L: 19.0718

Surface and Volume Properties
Accessible surface: 581.092	Positive charged surface: 402.818	Negative charged surface: 178.274	Volume: 292.875
Hydrophobic surface: 459.313	Hydrophilic surface: 121.779

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.