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MMsINC code: MMs03004475

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

Oc1ccc(cc1)CC(NCC(O)(C#Cc1ccccc1)C)C(O)=O

InChI:

InChI=1/C20H21NO4/c1-20(25,12-11-15-5-3-2-4-6-15)14-21-18(19(23)24)13-16-7-9-17(22)10-8-16/h2-10,18,21-22,25H,13-14H2,1H3,(H,23,24)/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4897 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.64155	SlogP: 1.78018	Reactive groups: 0

Topological Properties
Globularity: 0.0987638	Sterimol/B1: 2.36082	Sterimol/B2: 5.18961	Sterimol/B3: 5.91887
Sterimol/B4: 7.09063	Sterimol/L: 16.0194

Surface and Volume Properties
Accessible surface: 625.753	Positive charged surface: 377.814	Negative charged surface: 247.94	Volume: 337.625
Hydrophobic surface: 431.587	Hydrophilic surface: 194.166

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03004476
PUBCHEM-ZINC03168776