MMsINC Database Search


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MMsINC code: MMs00482076

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C(O)C)C

InChI:

InChI=1/C12H15NO4/c1-8(14)10(12(16)17-2)13-11(15)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7531 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.06385	SlogP: 0.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0553213	Sterimol/B1: 2.42271	Sterimol/B2: 2.73185	Sterimol/B3: 3.37555
Sterimol/B4: 5.85843	Sterimol/L: 14.489

Surface and Volume Properties
Accessible surface: 461.63	Positive charged surface: 293.37	Negative charged surface: 168.26	Volume: 225.25
Hydrophobic surface: 348.1	Hydrophilic surface: 113.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.