MMsINC Database Search


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MMsINC code: MMs00483476

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C(C)(C)C)c1ccc(cc1)CC(N)C(OC)=O

InChI:

InChI=1/C14H21NO3/c1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4/h5-8,12H,9,15H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.218 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.55145	SlogP: 1.90667	Reactive groups: 0

Topological Properties
Globularity: 0.0571614	Sterimol/B1: 2.36652	Sterimol/B2: 3.06185	Sterimol/B3: 4.86442
Sterimol/B4: 5.38861	Sterimol/L: 15.9369

Surface and Volume Properties
Accessible surface: 506.43	Positive charged surface: 353.219	Negative charged surface: 153.211	Volume: 257
Hydrophobic surface: 366.281	Hydrophilic surface: 140.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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.