MMsINC Database Search


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MMsINC code: MMs02406178

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

Oc1ccc(cc1C)CC(N)(C(OC)=O)C

InChI:

InChI=1/C12H17NO3/c1-8-6-9(4-5-10(8)14)7-12(2,13)11(15)16-3/h4-6,14H,7,13H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3173 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.64517	SlogP: 1.13349	Reactive groups: 0

Topological Properties
Globularity: 0.0733168	Sterimol/B1: 2.36978	Sterimol/B2: 3.19298	Sterimol/B3: 3.26792
Sterimol/B4: 6.02887	Sterimol/L: 14.1405

Surface and Volume Properties
Accessible surface: 447.897	Positive charged surface: 316.576	Negative charged surface: 131.322	Volume: 222.375
Hydrophobic surface: 319.317	Hydrophilic surface: 128.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.