MMsINC Database Search


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MMsINC code: MMs01229914

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)Cc1ccc(cc1)C#N

InChI:

InChI=1/C18H17NO2/c1-12-8-13(2)17(14(3)9-12)18(20)21-11-16-6-4-15(10-19)5-7-16/h4-9H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1185 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.3072	SlogP: 4.10694	Reactive groups: 0

Topological Properties
Globularity: 0.108733	Sterimol/B1: 3.02384	Sterimol/B2: 4.75669	Sterimol/B3: 4.75872
Sterimol/B4: 5.87587	Sterimol/L: 16.8062

Surface and Volume Properties
Accessible surface: 552.977	Positive charged surface: 301.888	Negative charged surface: 251.09	Volume: 289
Hydrophobic surface: 442.715	Hydrophilic surface: 110.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.