MMsINC Database Search


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MMsINC code: MMs03039823

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1cc(CC)c(cc1)C(N)CC(O)=O

InChI:

InChI=1/C12H17NO3/c1-3-8-6-9(16-2)4-5-10(8)11(13)7-12(14)15/h4-6,11H,3,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7807 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.96708	SlogP: 1.82757	Reactive groups: 0

Topological Properties
Globularity: 0.121124	Sterimol/B1: 2.21996	Sterimol/B2: 2.91389	Sterimol/B3: 4.09719
Sterimol/B4: 6.5606	Sterimol/L: 14.1139

Surface and Volume Properties
Accessible surface: 445.65	Positive charged surface: 306.649	Negative charged surface: 139.002	Volume: 221.5
Hydrophobic surface: 275.627	Hydrophilic surface: 170.023

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.