MMsINC Database Search


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MMsINC code: MMs00447254

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-8(14)13-10(12(16)17-2)11(15)9-6-4-3-5-7-9/h3-7,10-11,15H,1-2H3,(H,13,14)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8659 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.744	SlogP: 0.4932	Reactive groups: 0

Topological Properties
Globularity: 0.111156	Sterimol/B1: 3.31212	Sterimol/B2: 3.87111	Sterimol/B3: 4.20271
Sterimol/B4: 5.43813	Sterimol/L: 13.4006

Surface and Volume Properties
Accessible surface: 444.292	Positive charged surface: 279.83	Negative charged surface: 164.462	Volume: 223.5
Hydrophobic surface: 340.151	Hydrophilic surface: 104.141

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.