MMsINC Database Search


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MMsINC code: MMs01719275

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C(C)C)c1ccc(cc1)C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C18H17NO3/c1-13(2)22-17-9-7-14(8-10-17)18(20)21-12-16-6-4-3-5-15(16)11-19/h3-10,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2175 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.59024	SlogP: 3.96888	Reactive groups: 0

Topological Properties
Globularity: 0.0173956	Sterimol/B1: 2.19462	Sterimol/B2: 4.3208	Sterimol/B3: 4.54091
Sterimol/B4: 5.12445	Sterimol/L: 18.0884

Surface and Volume Properties
Accessible surface: 569.204	Positive charged surface: 315.917	Negative charged surface: 253.286	Volume: 295
Hydrophobic surface: 413.961	Hydrophilic surface: 155.243

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.