MMsINC Database Search


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MMsINC code: MMs02284932

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1C(=O)C(N=C1OCc1ccccc1)CC(C)C

InChI:

InChI=1/C14H17NO3/c1-10(2)8-12-13(16)18-14(15-12)17-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2851 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -4.35398	SlogP: 2.7971	Reactive groups: 0

Topological Properties
Globularity: 0.0694307	Sterimol/B1: 2.33835	Sterimol/B2: 2.59072	Sterimol/B3: 4.13605
Sterimol/B4: 6.69537	Sterimol/L: 15.4551

Surface and Volume Properties
Accessible surface: 486.247	Positive charged surface: 300.851	Negative charged surface: 185.396	Volume: 246.125
Hydrophobic surface: 352.421	Hydrophilic surface: 133.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.