MMsINC Database Search


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MMsINC code: MMs03292385

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCOC

InChI:

InChI=1/C12H17NO3/c1-15-8-7-13-12(14)9-10-3-5-11(16-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.151 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.7855	SlogP: 1.00027	Reactive groups: 0

Topological Properties
Globularity: 0.0430572	Sterimol/B1: 3.29445	Sterimol/B2: 3.30424	Sterimol/B3: 3.41304
Sterimol/B4: 3.97543	Sterimol/L: 17.1021

Surface and Volume Properties
Accessible surface: 483.922	Positive charged surface: 387.612	Negative charged surface: 96.3104	Volume: 227.375
Hydrophobic surface: 424.038	Hydrophilic surface: 59.884

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.