MMsINC Database Search


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MMsINC code: MMs01878089

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1cc(C)c(cc1)CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c1-6-4-8(12)3-2-7(6)5-9(11)10(13)14/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0689 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.21908	SlogP: 0.65499	Reactive groups: 0

Topological Properties
Globularity: 0.0754413	Sterimol/B1: 2.32265	Sterimol/B2: 2.95306	Sterimol/B3: 3.09364
Sterimol/B4: 6.06469	Sterimol/L: 12.4513

Surface and Volume Properties
Accessible surface: 386.526	Positive charged surface: 232.324	Negative charged surface: 154.203	Volume: 186.375
Hydrophobic surface: 199.832	Hydrophilic surface: 186.694

Pharmacophoric Properties
Hydrogen bond donors: 4	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.