MMsINC Database Search


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MMsINC code: MMs03505854

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(NC(=O)CC(O)C)cc1

InChI:

InChI=1/C10H13NO3/c1-7(12)6-10(14)11-8-2-4-9(13)5-3-8/h2-5,7,12-13H,6H2,1H3,(H,11,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1183 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.23161	SlogP: 1.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0262464	Sterimol/B1: 2.57076	Sterimol/B2: 3.01373	Sterimol/B3: 3.74967
Sterimol/B4: 4.02861	Sterimol/L: 14.079

Surface and Volume Properties
Accessible surface: 415.267	Positive charged surface: 276.383	Negative charged surface: 138.884	Volume: 186.125
Hydrophobic surface: 258.326	Hydrophilic surface: 156.941

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.