MMsINC Database Search


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MMsINC code: MMs00603868

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)N

InChI:

InChI=1/C10H13NO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2068 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.79923	SlogP: 0.73157	Reactive groups: 0

Topological Properties
Globularity: 0.0705803	Sterimol/B1: 2.64449	Sterimol/B2: 3.08939	Sterimol/B3: 3.10787
Sterimol/B4: 7.03895	Sterimol/L: 12.8301

Surface and Volume Properties
Accessible surface: 415.78	Positive charged surface: 325.743	Negative charged surface: 90.0371	Volume: 188.5
Hydrophobic surface: 293.111	Hydrophilic surface: 122.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.