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MMsINC code: MMs02393519

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

OC(=O)C(NC(=O)C)CCC(=O)c1ccccc1

InChI:

InChI=1/C13H15NO4/c1-9(15)14-11(13(17)18)7-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4403 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.94925	SlogP: 1.2388	Reactive groups: 0

Topological Properties
Globularity: 0.0525134	Sterimol/B1: 2.15439	Sterimol/B2: 2.40862	Sterimol/B3: 3.63727
Sterimol/B4: 7.52445	Sterimol/L: 13.706

Surface and Volume Properties
Accessible surface: 484.929	Positive charged surface: 279.007	Negative charged surface: 205.922	Volume: 237.875
Hydrophobic surface: 323.164	Hydrophilic surface: 161.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02393520
NCID-ZINC04691880