MMsINC Database Search


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MMsINC code: MMs00002785

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(ccc1O)CC(N)(C(O)=O)C

InChI:

InChI=1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3033 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.71042	SlogP: 0.44227	Reactive groups: 0

Topological Properties
Globularity: 0.108199	Sterimol/B1: 2.33351	Sterimol/B2: 2.40785	Sterimol/B3: 4.14839
Sterimol/B4: 5.34288	Sterimol/L: 12.8351

Surface and Volume Properties
Accessible surface: 399.766	Positive charged surface: 252.597	Negative charged surface: 147.169	Volume: 192
Hydrophobic surface: 165.35	Hydrophilic surface: 234.416

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.