MMsINC Database Search


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MMsINC code: MMs00136247

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

OC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-18(20-12-10-17(11-13-20)19(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5286 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.1561	SlogP: 3.2904	Reactive groups: 0

Topological Properties
Globularity: 0.0675708	Sterimol/B1: 3.1121	Sterimol/B2: 3.51629	Sterimol/B3: 3.79997
Sterimol/B4: 5.68857	Sterimol/L: 17.0912

Surface and Volume Properties
Accessible surface: 550.149	Positive charged surface: 319.401	Negative charged surface: 221.479	Volume: 301.375
Hydrophobic surface: 426.794	Hydrophilic surface: 123.355

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

MMs00136248
ASINEX-ZINC00469375