MMsINC Database Search


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MMsINC code: MMs01804868

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C(=O)c1cc(N)ccc1)CC(O)CO

InChI:

InChI=1/C10H13NO4/c11-8-3-1-2-7(4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6931 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.08241	SlogP: -0.2212	Reactive groups: 0

Topological Properties
Globularity: 0.0246571	Sterimol/B1: 2.41308	Sterimol/B2: 2.5585	Sterimol/B3: 3.33198
Sterimol/B4: 5.53091	Sterimol/L: 15.1554

Surface and Volume Properties
Accessible surface: 434.752	Positive charged surface: 289.876	Negative charged surface: 144.876	Volume: 196.125
Hydrophobic surface: 240.795	Hydrophilic surface: 193.957

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.