MMsINC Database Search


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MMsINC code: MMs00138313

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCCc2cc(ccc12)CC

InChI:

InChI=1/C19H19NO3/c1-2-13-9-10-17-14(12-13)6-5-11-20(17)18(21)15-7-3-4-8-16(15)19(22)23/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1719 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.59306	SlogP: 3.54014	Reactive groups: 0

Topological Properties
Globularity: 0.101778	Sterimol/B1: 3.23887	Sterimol/B2: 3.70817	Sterimol/B3: 3.93729
Sterimol/B4: 5.95687	Sterimol/L: 16.2375

Surface and Volume Properties
Accessible surface: 544.003	Positive charged surface: 348.132	Negative charged surface: 195.871	Volume: 298.625
Hydrophobic surface: 424.818	Hydrophilic surface: 119.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00138314
ASINEX-ZINC00532126