MMsINC Database Search


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MMsINC code: MMs00482953

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9345 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.82074	SlogP: 0.60727	Reactive groups: 0

Topological Properties
Globularity: 0.135493	Sterimol/B1: 2.34103	Sterimol/B2: 2.54053	Sterimol/B3: 4.28209
Sterimol/B4: 5.80862	Sterimol/L: 12.229

Surface and Volume Properties
Accessible surface: 400.894	Positive charged surface: 274.083	Negative charged surface: 126.81	Volume: 189.375
Hydrophobic surface: 250.808	Hydrophilic surface: 150.086

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.