MMsINC Database Search


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MMsINC code: MMs00005443

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3937 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.4847	SlogP: 0.82507	Reactive groups: 0

Topological Properties
Globularity: 0.0449378	Sterimol/B1: 2.74628	Sterimol/B2: 2.98924	Sterimol/B3: 3.08159
Sterimol/B4: 5.32667	Sterimol/L: 14.9187

Surface and Volume Properties
Accessible surface: 446.332	Positive charged surface: 299.645	Negative charged surface: 146.687	Volume: 205.625
Hydrophobic surface: 292.213	Hydrophilic surface: 154.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.