MMsINC Database Search


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MMsINC code: MMs01240211

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccc(cc1)C)C)C

InChI:

InChI=1/C12H15NO3/c1-8-4-6-10(7-5-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9043 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.74031	SlogP: 1.28632	Reactive groups: 0

Topological Properties
Globularity: 0.0410412	Sterimol/B1: 2.77029	Sterimol/B2: 2.97665	Sterimol/B3: 3.37973
Sterimol/B4: 4.82007	Sterimol/L: 15.5472

Surface and Volume Properties
Accessible surface: 464.723	Positive charged surface: 299.324	Negative charged surface: 165.398	Volume: 219.5
Hydrophobic surface: 373.627	Hydrophilic surface: 91.096

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.