MMsINC Database Search


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MMsINC code: MMs02708040

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1ccc(cc1C)\C=C\1/c2c(N(C)C/1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.127 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.09754	SlogP: 3.52062	Reactive groups: 0

Topological Properties
Globularity: 0.0742197	Sterimol/B1: 2.36957	Sterimol/B2: 3.40116	Sterimol/B3: 4.85394
Sterimol/B4: 6.38137	Sterimol/L: 15.1684

Surface and Volume Properties
Accessible surface: 512.094	Positive charged surface: 347.761	Negative charged surface: 164.333	Volume: 281.75
Hydrophobic surface: 465.023	Hydrophilic surface: 47.071

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.