MMsINC Database Search


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MMsINC code: MMs02810198

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C12H15NO4/c1-8(12(15)17-3)13-11(14)9-4-6-10(16-2)7-5-9/h4-8H,1-3H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2414 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.31677	SlogP: 0.9865	Reactive groups: 0

Topological Properties
Globularity: 0.0409241	Sterimol/B1: 2.31134	Sterimol/B2: 2.88793	Sterimol/B3: 4.20804
Sterimol/B4: 5.20192	Sterimol/L: 16.1181

Surface and Volume Properties
Accessible surface: 479.851	Positive charged surface: 335.517	Negative charged surface: 144.334	Volume: 227.875
Hydrophobic surface: 378.038	Hydrophilic surface: 101.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.