MMsINC Database Search


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MMsINC code: MMs02660185

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O1C(=O)C(CC1CC)C(=O)Nc1ccccc1

InChI:

InChI=1/C13H15NO3/c1-2-10-8-11(13(16)17-10)12(15)14-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3693 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.63121	SlogP: 1.9668	Reactive groups: 0

Topological Properties
Globularity: 0.0541393	Sterimol/B1: 2.59578	Sterimol/B2: 3.49282	Sterimol/B3: 4.19432
Sterimol/B4: 4.54439	Sterimol/L: 15.3013

Surface and Volume Properties
Accessible surface: 462.579	Positive charged surface: 279.69	Negative charged surface: 182.888	Volume: 224.625
Hydrophobic surface: 351.333	Hydrophilic surface: 111.246

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

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.