MMsINC Database Search


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MMsINC code: MMs02994239

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CC)CC

InChI:

InChI=1/C12H15NO3/c1-3-11(14)13-10-8-6-5-7-9(10)12(15)16-4-2/h5-8H,3-4H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4101 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.50504	SlogP: 2.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0265694	Sterimol/B1: 2.46234	Sterimol/B2: 2.55961	Sterimol/B3: 3.11951
Sterimol/B4: 7.28382	Sterimol/L: 13.8644

Surface and Volume Properties
Accessible surface: 466.309	Positive charged surface: 315.323	Negative charged surface: 150.986	Volume: 219.875
Hydrophobic surface: 360.294	Hydrophilic surface: 106.015

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.