MMsINC Database Search


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MMsINC code: MMs00490243

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(ccc1)C(N)CC(OCC)=O

InChI:

InChI=1/C11H15NO3/c1-2-15-11(14)7-10(12)8-4-3-5-9(13)6-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7713 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.30515	SlogP: 1.4407	Reactive groups: 1

Topological Properties
Globularity: 0.0749556	Sterimol/B1: 2.30853	Sterimol/B2: 3.61771	Sterimol/B3: 4.17413
Sterimol/B4: 4.34174	Sterimol/L: 14.765

Surface and Volume Properties
Accessible surface: 438.301	Positive charged surface: 291.518	Negative charged surface: 146.782	Volume: 207.875
Hydrophobic surface: 287.429	Hydrophilic surface: 150.872

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.