MMsINC Database Search


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MMsINC code: MMs00172465

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

Oc1ccccc1N\C(\CCC)=C/1\C(=O)C(C(OC)=O)C(CC\1=O)(C)C

InChI:

InChI=1/C20H25NO5/c1-5-8-13(21-12-9-6-7-10-14(12)22)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h6-7,9-10,17,21-22H,5,8,11H2,1-4H3/b16-13-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.937 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -4.21502	SlogP: 3.2156	Reactive groups: 1

Topological Properties
Globularity: 0.194701	Sterimol/B1: 2.47637	Sterimol/B2: 2.67816	Sterimol/B3: 5.69639
Sterimol/B4: 10.407	Sterimol/L: 13.7571

Surface and Volume Properties
Accessible surface: 611.85	Positive charged surface: 420.062	Negative charged surface: 191.788	Volume: 345.5
Hydrophobic surface: 449.396	Hydrophilic surface: 162.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.