MMsINC Database Search


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MMsINC code: MMs00446873

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)c1ccc(-n2c(C)c(cc2C)C=O)cc1

InChI:

InChI=1/C15H17NO2/c1-4-18-15-7-5-14(6-8-15)16-11(2)9-13(10-17)12(16)3/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.216 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.55645	SlogP: 3.30534	Reactive groups: 1

Topological Properties
Globularity: 0.0607157	Sterimol/B1: 2.97569	Sterimol/B2: 3.68992	Sterimol/B3: 4.23474
Sterimol/B4: 5.16258	Sterimol/L: 15.931

Surface and Volume Properties
Accessible surface: 495.944	Positive charged surface: 314.014	Negative charged surface: 181.93	Volume: 250.875
Hydrophobic surface: 393.766	Hydrophilic surface: 102.178

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.