MMsINC Database Search


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MMsINC code: MMs03039834

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-7-4-9(10(13)6-11(14)15)5-8(2)12(7)16-3/h4-5,10H,6,13H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0509 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.29888	SlogP: 1.88204	Reactive groups: 0

Topological Properties
Globularity: 0.12117	Sterimol/B1: 2.24109	Sterimol/B2: 3.23622	Sterimol/B3: 4.07423
Sterimol/B4: 7.16674	Sterimol/L: 13.8634

Surface and Volume Properties
Accessible surface: 452.451	Positive charged surface: 314.743	Negative charged surface: 137.708	Volume: 224.375
Hydrophobic surface: 302.704	Hydrophilic surface: 149.747

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.