MMsINC Database Search


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MMsINC code: MMs01738742

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O1N=C(CC1C(OC)=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C19H27NO4/c1-18(2,3)12-8-11(9-13(16(12)21)19(4,5)6)14-10-15(24-20-14)17(22)23-7/h8-9,15,21H,10H2,1-7H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.159 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -5.40658	SlogP: 3.6532	Reactive groups: 0

Topological Properties
Globularity: 0.0723213	Sterimol/B1: 2.17432	Sterimol/B2: 3.65621	Sterimol/B3: 3.66887
Sterimol/B4: 9.4356	Sterimol/L: 15.9248

Surface and Volume Properties
Accessible surface: 604.737	Positive charged surface: 408.846	Negative charged surface: 195.891	Volume: 335
Hydrophobic surface: 399.893	Hydrophilic surface: 204.844

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

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.