MMsINC Database Search


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MMsINC code: MMs00279172

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCC)c1ccccc1CN1c2c(cc(cc2)C)C(=O)C1=O

InChI:

InChI=1/C19H19NO3/c1-3-10-23-17-7-5-4-6-14(17)12-20-16-9-8-13(2)11-15(16)18(21)19(20)22/h4-9,11H,3,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0836 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.75591	SlogP: 3.77972	Reactive groups: 0

Topological Properties
Globularity: 0.0757934	Sterimol/B1: 2.88922	Sterimol/B2: 3.33895	Sterimol/B3: 4.28099
Sterimol/B4: 7.96495	Sterimol/L: 15.8759

Surface and Volume Properties
Accessible surface: 557.206	Positive charged surface: 346.577	Negative charged surface: 210.628	Volume: 308.625
Hydrophobic surface: 455.19	Hydrophilic surface: 102.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.