MMsINC Database Search


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MMsINC code: MMs02554689

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C17H25NO3/c1-6-20-14-10-8-13(12-15(14)21-7-2)9-11-16(19)18-17(3,4)5/h8-12H,6-7H2,1-5H3,(H,18,19)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2935 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -3.77364	SlogP: 3.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0266594	Sterimol/B1: 2.56405	Sterimol/B2: 3.62337	Sterimol/B3: 3.62481
Sterimol/B4: 9.1915	Sterimol/L: 17.2357

Surface and Volume Properties
Accessible surface: 607.654	Positive charged surface: 419.368	Negative charged surface: 188.285	Volume: 308.5
Hydrophobic surface: 466.472	Hydrophilic surface: 141.182

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.