MMsINC Database Search


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MMsINC code: MMs02300443

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)CCc1ccc(NC(OC)=O)cc1)C

InChI:

InChI=1/C12H15NO4/c1-16-11(14)8-5-9-3-6-10(7-4-9)13-12(15)17-2/h3-4,6-7H,5,8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.209 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.98891	SlogP: 1.97047	Reactive groups: 1

Topological Properties
Globularity: 0.027765	Sterimol/B1: 2.35365	Sterimol/B2: 2.78877	Sterimol/B3: 3.51562
Sterimol/B4: 4.77945	Sterimol/L: 17.8183

Surface and Volume Properties
Accessible surface: 482.005	Positive charged surface: 354.042	Negative charged surface: 127.963	Volume: 228.5
Hydrophobic surface: 374.45	Hydrophilic surface: 107.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.