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PUBCHEM-ZINC03168776

MMsINC code: MMs03004476

Type: Ionized
Formula: C₂₀H₂₀NO₄-

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)/p-1/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3484 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.902	SlogP: 0.445478	Reactive groups: 0

Topological Properties
Globularity: 0.0777795	Sterimol/B1: 2.10769	Sterimol/B2: 4.18562	Sterimol/B3: 6.10248
Sterimol/B4: 6.46646	Sterimol/L: 17.5886

Surface and Volume Properties
Accessible surface: 628.871	Positive charged surface: 350.025	Negative charged surface: 278.846	Volume: 333.375
Hydrophobic surface: 470.176	Hydrophilic surface: 158.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03004475
PUBCHEM-ZINC03168776