MMsINC Database Search


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MMsINC code: MMs02552446

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1cc(ccc1)C(N)CC(OC)=O

InChI:

InChI=1/C11H15NO3/c1-14-9-5-3-4-8(6-9)10(12)7-11(13)15-2/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0908 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.39027	SlogP: 1.3536	Reactive groups: 1

Topological Properties
Globularity: 0.0614023	Sterimol/B1: 2.37375	Sterimol/B2: 2.77982	Sterimol/B3: 3.43269
Sterimol/B4: 5.41933	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 442.975	Positive charged surface: 333.048	Negative charged surface: 109.927	Volume: 207
Hydrophobic surface: 345.918	Hydrophilic surface: 97.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.