MMsINC Database Search


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MMsINC code: MMs02544281

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(C)(C)C)c1ccc(cc1)CC(N=C=O)C(OC)=O

InChI:

InChI=1/C15H19NO4/c1-15(2,3)20-12-7-5-11(6-8-12)9-13(16-10-17)14(18)19-4/h5-8,13H,9H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.112 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.76088	SlogP: 2.28377	Reactive groups: 1

Topological Properties
Globularity: 0.0777916	Sterimol/B1: 2.77126	Sterimol/B2: 3.36671	Sterimol/B3: 4.87582
Sterimol/B4: 5.09717	Sterimol/L: 15.9463

Surface and Volume Properties
Accessible surface: 535.026	Positive charged surface: 351.83	Negative charged surface: 183.196	Volume: 274.25
Hydrophobic surface: 361.967	Hydrophilic surface: 173.059

Pharmacophoric Properties
Hydrogen bond donors: 0	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.