MMsINC Database Search


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MMsINC code: MMs02827904

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6H2,1-3H3,(H2,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7056 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.19637	SlogP: 1.6827	Reactive groups: 0

Topological Properties
Globularity: 0.116518	Sterimol/B1: 2.2701	Sterimol/B2: 3.83567	Sterimol/B3: 5.21468
Sterimol/B4: 5.68036	Sterimol/L: 13.8845

Surface and Volume Properties
Accessible surface: 460.779	Positive charged surface: 358.607	Negative charged surface: 102.172	Volume: 221.875
Hydrophobic surface: 323.231	Hydrophilic surface: 137.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.