MMsINC Database Search


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MMsINC code: MMs01592930

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)\C=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C17H15NO2/c1-18-16-6-4-3-5-14(16)15(17(18)19)11-12-7-9-13(20-2)10-8-12/h3-11H,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4806 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.93707	SlogP: 3.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0412222	Sterimol/B1: 2.79613	Sterimol/B2: 3.39934	Sterimol/B3: 3.79329
Sterimol/B4: 6.20906	Sterimol/L: 15.1033

Surface and Volume Properties
Accessible surface: 498.49	Positive charged surface: 328.657	Negative charged surface: 169.833	Volume: 262.625
Hydrophobic surface: 446.094	Hydrophilic surface: 52.396

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.