MMsINC Database Search


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MMsINC code: MMs02259939

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C10H13NO4/c11-10(14)7-2-1-3-9(4-7)15-6-8(13)5-12/h1-4,8,12-13H,5-6H2,(H2,11,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7002 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.2823	SlogP: -0.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0264091	Sterimol/B1: 2.55885	Sterimol/B2: 2.62036	Sterimol/B3: 3.07002
Sterimol/B4: 5.9243	Sterimol/L: 15.1099

Surface and Volume Properties
Accessible surface: 423.065	Positive charged surface: 273.036	Negative charged surface: 150.029	Volume: 193.5
Hydrophobic surface: 218.97	Hydrophilic surface: 204.095

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.