MMsINC Database Search


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MMsINC code: MMs01566907

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

o1c(ccc1\C=C\C(OCC(=O)c1cc(n(Cc2occc2)c1C)C)=O)C

InChI:

InChI=1/C21H21NO5/c1-14-11-19(16(3)22(14)12-18-5-4-10-25-18)20(23)13-26-21(24)9-8-17-7-6-15(2)27-17/h4-11H,12-13H2,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.348 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.92012	SlogP: 4.35336	Reactive groups: 0

Topological Properties
Globularity: 0.0330806	Sterimol/B1: 2.32036	Sterimol/B2: 3.7089	Sterimol/B3: 4.55414
Sterimol/B4: 7.27332	Sterimol/L: 20.5952

Surface and Volume Properties
Accessible surface: 676.604	Positive charged surface: 373.636	Negative charged surface: 302.968	Volume: 356
Hydrophobic surface: 573.917	Hydrophilic surface: 102.687

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

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.