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MMsINC code: MMs02650047

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)C(NC(=O)Cc1ccccc1)CC

InChI:

InChI=1/C12H15NO3/c1-2-10(12(15)16)13-11(14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1355 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.1173	SlogP: 1.20847	Reactive groups: 0

Topological Properties
Globularity: 0.0769909	Sterimol/B1: 1.98886	Sterimol/B2: 2.70229	Sterimol/B3: 3.73316
Sterimol/B4: 6.56709	Sterimol/L: 13.2889

Surface and Volume Properties
Accessible surface: 452.982	Positive charged surface: 281.119	Negative charged surface: 171.862	Volume: 219
Hydrophobic surface: 315.367	Hydrophilic surface: 137.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02650048
PUBCHEM-ZINC00280935