MMsINC Database Search


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MMsINC code: MMs01431182

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O1CCCOc2c1cc(cc2)C(=O)CCC(=O)N1CCC(CC1)C

InChI:

InChI=1/C19H25NO4/c1-14-7-9-20(10-8-14)19(22)6-4-16(21)15-3-5-17-18(13-15)24-12-2-11-23-17/h3,5,13-14H,2,4,6-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.998 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.24095	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0312906	Sterimol/B1: 2.4564	Sterimol/B2: 3.14134	Sterimol/B3: 4.63742
Sterimol/B4: 5.31037	Sterimol/L: 19.4354

Surface and Volume Properties
Accessible surface: 608.041	Positive charged surface: 458.102	Negative charged surface: 149.939	Volume: 325.25
Hydrophobic surface: 502.684	Hydrophilic surface: 105.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.