MMsINC Database Search


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MMsINC code: MMs00652635

Type: Neutral
Formula: C₁₇H₂₇NO₃

SMILES:

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

InChI:

InChI=1/C17H27NO3/c1-16(2,3)11-17(4,5)18-15(19)12-8-13(20-6)10-14(9-12)21-7/h8-10H,11H2,1-7H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.17 kcal/mol

Physical Properties
Molecular Weight: 293.407 g/mol	logS: -4.36083	SlogP: 3.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0831354	Sterimol/B1: 3.38873	Sterimol/B2: 3.65365	Sterimol/B3: 4.05426
Sterimol/B4: 6.4515	Sterimol/L: 14.8572

Surface and Volume Properties
Accessible surface: 541.231	Positive charged surface: 394.897	Negative charged surface: 146.334	Volume: 305.125
Hydrophobic surface: 425.421	Hydrophilic surface: 115.81

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.