MMsINC Database Search


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MMsINC code: MMs02616850

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1cc(cc(OC)c1)C(N)CC(O)=O

InChI:

InChI=1/C11H15NO4/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9177 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.02832	SlogP: 1.2738	Reactive groups: 0

Topological Properties
Globularity: 0.0820316	Sterimol/B1: 2.4705	Sterimol/B2: 3.23714	Sterimol/B3: 3.81773
Sterimol/B4: 7.10142	Sterimol/L: 13.0144

Surface and Volume Properties
Accessible surface: 446.77	Positive charged surface: 333.847	Negative charged surface: 112.923	Volume: 212.75
Hydrophobic surface: 285.272	Hydrophilic surface: 161.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.