MMsINC Database Search


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MMsINC code: MMs02550672

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C12H13NO4/c1-16-10-5-3-9(4-6-10)11(13-8-14)7-12(15)17-2/h3-6,11H,7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8869 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.5997	SlogP: 1.7307	Reactive groups: 1

Topological Properties
Globularity: 0.0944459	Sterimol/B1: 2.74935	Sterimol/B2: 2.85096	Sterimol/B3: 4.6684
Sterimol/B4: 6.07888	Sterimol/L: 15.3559

Surface and Volume Properties
Accessible surface: 468.438	Positive charged surface: 327.742	Negative charged surface: 140.695	Volume: 224.875
Hydrophobic surface: 346.942	Hydrophilic surface: 121.496

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.