MMsINC Database Search


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MMsINC code: MMs02142158

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

o1cccc1C(=O)NCC(O)c1ccccc1

InChI:

InChI=1/C13H13NO3/c15-11(10-5-2-1-3-6-10)9-14-13(16)12-7-4-8-17-12/h1-8,11,15H,9H2,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8657 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.84794	SlogP: 1.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0653488	Sterimol/B1: 3.17039	Sterimol/B2: 3.41536	Sterimol/B3: 3.70894
Sterimol/B4: 3.75437	Sterimol/L: 16.0375

Surface and Volume Properties
Accessible surface: 466.956	Positive charged surface: 249.897	Negative charged surface: 217.059	Volume: 222.875
Hydrophobic surface: 371.144	Hydrophilic surface: 95.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.