MMsINC Database Search


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MMsINC code: MMs03040641

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1ccc(cc1CC(N)C(O)=O)C(C)C

InChI:

InChI=1/C13H19NO3/c1-8(2)9-4-5-12(17-3)10(6-9)7-11(14)13(15)16/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9539 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.66185	SlogP: 1.77297	Reactive groups: 0

Topological Properties
Globularity: 0.101988	Sterimol/B1: 2.48921	Sterimol/B2: 4.4121	Sterimol/B3: 4.64215
Sterimol/B4: 5.87148	Sterimol/L: 13.1994

Surface and Volume Properties
Accessible surface: 477.377	Positive charged surface: 342.515	Negative charged surface: 134.862	Volume: 240.875
Hydrophobic surface: 304.87	Hydrophilic surface: 172.507

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.