MMsINC Database Search


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MMsINC code: MMs01826824

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1NC(C)C(C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)/t9-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4653 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.43495	SlogP: 1.4678	Reactive groups: 0

Topological Properties
Globularity: 0.139483	Sterimol/B1: 3.44356	Sterimol/B2: 3.69899	Sterimol/B3: 4.32917
Sterimol/B4: 6.03595	Sterimol/L: 13.131

Surface and Volume Properties
Accessible surface: 476.693	Positive charged surface: 311.031	Negative charged surface: 165.661	Volume: 240.5
Hydrophobic surface: 335.25	Hydrophilic surface: 141.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.