MMsINC Database Search


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MMsINC code: MMs03269112

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

OC(C(CO)(C)C)C(=O)NCCC(=O)c1ccccc1

InChI:

InChI=1/C15H21NO4/c1-15(2,10-17)13(19)14(20)16-9-8-12(18)11-6-4-3-5-7-11/h3-7,13,17,19H,8-10H2,1-2H3,(H,16,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7329 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -1.94451	SlogP: 0.755	Reactive groups: 0

Topological Properties
Globularity: 0.0633696	Sterimol/B1: 2.66711	Sterimol/B2: 3.64627	Sterimol/B3: 4.46359
Sterimol/B4: 5.72319	Sterimol/L: 16.1662

Surface and Volume Properties
Accessible surface: 523.238	Positive charged surface: 329.292	Negative charged surface: 193.945	Volume: 277.5
Hydrophobic surface: 345.62	Hydrophilic surface: 177.618

Pharmacophoric Properties
Hydrogen bond donors: 3	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.