MMsINC Database Search


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MMsINC code: MMs00716193

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C(=O)C(=O)N1CCCc2c1cccc2)CC

InChI:

InChI=1/C13H15NO3/c1-2-17-13(16)12(15)14-9-5-7-10-6-3-4-8-11(10)14/h3-4,6,8H,2,5,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5352 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.602	SlogP: 1.52887	Reactive groups: 0

Topological Properties
Globularity: 0.0292245	Sterimol/B1: 2.70164	Sterimol/B2: 3.26222	Sterimol/B3: 4.33067
Sterimol/B4: 5.57977	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 452.329	Positive charged surface: 304.897	Negative charged surface: 147.431	Volume: 223.75
Hydrophobic surface: 366.954	Hydrophilic surface: 85.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.