MMsINC Database Search


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MMsINC code: MMs01479899

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CC)c1ccccc1\C=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C18H17NO2/c1-3-21-17-11-7-4-8-13(17)12-15-14-9-5-6-10-16(14)19(2)18(15)20/h4-12H,3H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9926 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.26428	SlogP: 3.6023	Reactive groups: 0

Topological Properties
Globularity: 0.102879	Sterimol/B1: 2.36235	Sterimol/B2: 2.4753	Sterimol/B3: 4.53764
Sterimol/B4: 7.4954	Sterimol/L: 13.568

Surface and Volume Properties
Accessible surface: 521.093	Positive charged surface: 342.981	Negative charged surface: 178.113	Volume: 280.875
Hydrophobic surface: 453.024	Hydrophilic surface: 68.069

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.