MMsINC Database Search


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MMsINC code: MMs00636007

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(CC)(C)C

InChI:

InChI=1/C14H21NO3/c1-6-14(2,3)15-13(16)10-7-11(17-4)9-12(8-10)18-5/h7-9H,6H2,1-5H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4305 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.81517	SlogP: 2.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0436425	Sterimol/B1: 3.62326	Sterimol/B2: 3.62505	Sterimol/B3: 4.36515
Sterimol/B4: 5.06251	Sterimol/L: 14.8441

Surface and Volume Properties
Accessible surface: 504.967	Positive charged surface: 372.228	Negative charged surface: 132.739	Volume: 259.375
Hydrophobic surface: 407.465	Hydrophilic surface: 97.502

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.