MMsINC Database Search


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MMsINC code: MMs03039831

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1c(cc(cc1C)C(N)CC(O)=O)C

InChI:

InChI=1/C13H19NO3/c1-4-17-13-8(2)5-10(6-9(13)3)11(14)7-12(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4036 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.62609	SlogP: 2.27214	Reactive groups: 0

Topological Properties
Globularity: 0.0607295	Sterimol/B1: 3.00459	Sterimol/B2: 3.6428	Sterimol/B3: 4.48782
Sterimol/B4: 4.92676	Sterimol/L: 15.45

Surface and Volume Properties
Accessible surface: 477.697	Positive charged surface: 315.248	Negative charged surface: 162.449	Volume: 240.625
Hydrophobic surface: 313.094	Hydrophilic surface: 164.603

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.