MMsINC Database Search


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MMsINC code: MMs00087496

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)CCC(=O)Nc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0878 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.2329	SlogP: 1.88672	Reactive groups: 1

Topological Properties
Globularity: 0.0170761	Sterimol/B1: 2.66426	Sterimol/B2: 2.9133	Sterimol/B3: 2.95956
Sterimol/B4: 4.75197	Sterimol/L: 16.7471

Surface and Volume Properties
Accessible surface: 474.237	Positive charged surface: 326.743	Negative charged surface: 147.494	Volume: 218.125
Hydrophobic surface: 387.232	Hydrophilic surface: 87.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.