MMsINC Database Search


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MMsINC code: MMs02879432

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7981 kcal/mol

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

Topological Properties
Globularity: 0.0711038	Sterimol/B1: 2.29315	Sterimol/B2: 3.14025	Sterimol/B3: 3.31885
Sterimol/B4: 6.10301	Sterimol/L: 13.9559

Surface and Volume Properties
Accessible surface: 447.416	Positive charged surface: 312.945	Negative charged surface: 134.471	Volume: 221.75
Hydrophobic surface: 321.589	Hydrophilic surface: 125.827

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.