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MMsINC code: MMs03098613

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C11H13NO3/c1-2-9(11(14)15)12-10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1269 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.05583	SlogP: 1.2796	Reactive groups: 0

Topological Properties
Globularity: 0.105168	Sterimol/B1: 2.33598	Sterimol/B2: 2.50684	Sterimol/B3: 4.09614
Sterimol/B4: 6.04515	Sterimol/L: 12.3732

Surface and Volume Properties
Accessible surface: 424.296	Positive charged surface: 241.723	Negative charged surface: 182.573	Volume: 200
Hydrophobic surface: 283.395	Hydrophilic surface: 140.901

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

MMs03098614
PUBCHEM-ZINC04201349