MMsINC Database Search


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MMsINC code: MMs02693134

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C15H21NO3/c1-5-11(2)16-15(17)9-7-12-6-8-13(18-3)14(10-12)19-4/h6-11H,5H2,1-4H3,(H,16,17)/b9-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6588 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.99378	SlogP: 2.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0473391	Sterimol/B1: 2.14663	Sterimol/B2: 3.52783	Sterimol/B3: 5.45371
Sterimol/B4: 6.00389	Sterimol/L: 16.1593

Surface and Volume Properties
Accessible surface: 551.697	Positive charged surface: 399.584	Negative charged surface: 152.112	Volume: 273.5
Hydrophobic surface: 454.635	Hydrophilic surface: 97.062

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.