MMsINC Database Search


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MMsINC code: MMs00502296

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)=72.0499 kcal/mol

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

Topological Properties
Globularity: 0.0882388	Sterimol/B1: 3.42704	Sterimol/B2: 3.86288	Sterimol/B3: 4.00149
Sterimol/B4: 5.85958	Sterimol/L: 16.6817

Surface and Volume Properties
Accessible surface: 586.67	Positive charged surface: 379.54	Negative charged surface: 207.13	Volume: 325.125
Hydrophobic surface: 464.077	Hydrophilic surface: 122.593

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.