MMsINC Database Search


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MMsINC code: MMs00412725

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(cc1C)C(N)CC(O)=O

InChI:

InChI=1/C11H15NO3/c1-7-5-8(3-4-10(7)15-2)9(12)6-11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7971 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.13841	SlogP: 1.57362	Reactive groups: 0

Topological Properties
Globularity: 0.0770295	Sterimol/B1: 2.28454	Sterimol/B2: 3.3781	Sterimol/B3: 3.49848
Sterimol/B4: 6.11465	Sterimol/L: 14.0066

Surface and Volume Properties
Accessible surface: 425.924	Positive charged surface: 295.273	Negative charged surface: 130.651	Volume: 206.75
Hydrophobic surface: 288.094	Hydrophilic surface: 137.83

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.