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MMsINC code: MMs00913565

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CC(CC(O)=O)c2ccccc2)cc1)CC

InChI:

InChI=1/C20H21NO5/c1-2-26-20(25)15-8-10-17(11-9-15)21-18(22)12-16(13-19(23)24)14-6-4-3-5-7-14/h3-11,16H,2,12-13H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2687 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.75952	SlogP: 3.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0679816	Sterimol/B1: 3.27858	Sterimol/B2: 4.5165	Sterimol/B3: 5.71703
Sterimol/B4: 5.89828	Sterimol/L: 18.9575

Surface and Volume Properties
Accessible surface: 647.472	Positive charged surface: 405.759	Negative charged surface: 241.714	Volume: 338.875
Hydrophobic surface: 468.496	Hydrophilic surface: 178.976

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00913566
CHEMDIV-ZINC03646791