MMsINC Database Search


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MMsINC code: MMs03614876

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1cc(C)c(cc1CC(N)C(O)=O)C

InChI:

InChI=1/C13H19NO3/c1-4-17-12-6-9(3)8(2)5-10(12)7-11(14)13(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6099 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.43254	SlogP: 1.65651	Reactive groups: 0

Topological Properties
Globularity: 0.077922	Sterimol/B1: 2.53833	Sterimol/B2: 2.62438	Sterimol/B3: 3.65729
Sterimol/B4: 8.88347	Sterimol/L: 12.2043

Surface and Volume Properties
Accessible surface: 476.214	Positive charged surface: 322.027	Negative charged surface: 154.187	Volume: 241.125
Hydrophobic surface: 326.657	Hydrophilic surface: 149.557

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.