MMsINC Database Search


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MMsINC code: MMs00420833

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(=O)NC(C)c1ccccc1)CC

InChI:

InChI=1/C12H15NO3/c1-3-16-12(15)11(14)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2621 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.5936	SlogP: 1.5224	Reactive groups: 0

Topological Properties
Globularity: 0.065926	Sterimol/B1: 2.93613	Sterimol/B2: 3.87869	Sterimol/B3: 4.04484
Sterimol/B4: 4.26739	Sterimol/L: 15.4244

Surface and Volume Properties
Accessible surface: 466.44	Positive charged surface: 285.953	Negative charged surface: 180.487	Volume: 220.25
Hydrophobic surface: 336.408	Hydrophilic surface: 130.032

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

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.