MMsINC Database Search


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MMsINC code: MMs03522863

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(C)c(CC(N)C(O)=O)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6371 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.693	SlogP: 0.96341	Reactive groups: 0

Topological Properties
Globularity: 0.0902948	Sterimol/B1: 2.19344	Sterimol/B2: 2.30627	Sterimol/B3: 3.76016
Sterimol/B4: 7.20714	Sterimol/L: 12.4762

Surface and Volume Properties
Accessible surface: 401.908	Positive charged surface: 240.196	Negative charged surface: 161.711	Volume: 201.5
Hydrophobic surface: 224.984	Hydrophilic surface: 176.924

Pharmacophoric Properties
Hydrogen bond donors: 4	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.