MMsINC Database Search


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MMsINC code: MMs00109683

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C15H19NO3/c1-5-7-16(8-6-2)15(17)12-9-13(18-3)11-14(10-12)19-4/h5-6,9-11H,1-2,7-8H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7478 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.51824	SlogP: 2.518	Reactive groups: 0

Topological Properties
Globularity: 0.0618116	Sterimol/B1: 2.40335	Sterimol/B2: 2.47082	Sterimol/B3: 4.23976
Sterimol/B4: 7.71859	Sterimol/L: 13.7502

Surface and Volume Properties
Accessible surface: 516.491	Positive charged surface: 356.459	Negative charged surface: 160.032	Volume: 268.375
Hydrophobic surface: 365.582	Hydrophilic surface: 150.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.