MMsINC Database Search


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MMsINC code: MMs03151722

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)CNC(=O)CCc1ccccc1)C

InChI:

InChI=1/C12H15NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2015 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.88257	SlogP: 0.90837	Reactive groups: 1

Topological Properties
Globularity: 0.0568517	Sterimol/B1: 2.31437	Sterimol/B2: 3.60548	Sterimol/B3: 3.74825
Sterimol/B4: 4.5486	Sterimol/L: 16.9745

Surface and Volume Properties
Accessible surface: 473.34	Positive charged surface: 318.935	Negative charged surface: 154.406	Volume: 220.375
Hydrophobic surface: 375.724	Hydrophilic surface: 97.616

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.