MMsINC Database Search


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MMsINC code: MMs02629850

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CC1COc1cc2c(cc1C(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C19H21NO3/c21-19(20-8-4-1-5-9-20)17-10-14-6-2-3-7-15(14)11-18(17)23-13-16-12-22-16/h2-3,6-7,10-11,16H,1,4-5,8-9,12-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2441 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.39891	SlogP: 3.2435	Reactive groups: 1

Topological Properties
Globularity: 0.105137	Sterimol/B1: 2.55337	Sterimol/B2: 3.6552	Sterimol/B3: 3.99347
Sterimol/B4: 11.7106	Sterimol/L: 13.1241

Surface and Volume Properties
Accessible surface: 574.796	Positive charged surface: 359.745	Negative charged surface: 205.338	Volume: 308.125
Hydrophobic surface: 516.292	Hydrophilic surface: 58.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.