MMsINC Database Search


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MMsINC code: MMs01178324

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O1CCCC1C(=O)N(CC1CC1C(OCC)=O)Cc1ccccc1

InChI:

InChI=1/C19H25NO4/c1-2-23-19(22)16-11-15(16)13-20(12-14-7-4-3-5-8-14)18(21)17-9-6-10-24-17/h3-5,7-8,15-17H,2,6,9-13H2,1H3/t15-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6475 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.03884	SlogP: 2.6598	Reactive groups: 0

Topological Properties
Globularity: 0.0857592	Sterimol/B1: 2.80896	Sterimol/B2: 3.6253	Sterimol/B3: 4.61953
Sterimol/B4: 7.8503	Sterimol/L: 17.5735

Surface and Volume Properties
Accessible surface: 616.804	Positive charged surface: 424.436	Negative charged surface: 192.367	Volume: 334.875
Hydrophobic surface: 494.536	Hydrophilic surface: 122.268

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

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.