MMsINC Database Search


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MMsINC code: MMs00502297

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7489 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.13733	SlogP: 2.23617	Reactive groups: 0

Topological Properties
Globularity: 0.0972861	Sterimol/B1: 2.33392	Sterimol/B2: 3.90438	Sterimol/B3: 4.79639
Sterimol/B4: 8.18879	Sterimol/L: 15.4976

Surface and Volume Properties
Accessible surface: 584.077	Positive charged surface: 379.573	Negative charged surface: 204.504	Volume: 324.375
Hydrophobic surface: 462.789	Hydrophilic surface: 121.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.