MMsINC Database Search


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MMsINC code: MMs03038167

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cccc2CC)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3131 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.80214	SlogP: 4.21837	Reactive groups: 1

Topological Properties
Globularity: 0.172182	Sterimol/B1: 2.51582	Sterimol/B2: 2.95891	Sterimol/B3: 5.47979
Sterimol/B4: 7.33575	Sterimol/L: 13.5865

Surface and Volume Properties
Accessible surface: 515.927	Positive charged surface: 329.743	Negative charged surface: 181.048	Volume: 282.625
Hydrophobic surface: 431.671	Hydrophilic surface: 84.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.