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TOSLAB-ZINC03765116

MMsINC code: MMs03948373

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H25NO4/c1-2-3-7-14-26-18-12-10-17(11-13-18)21(25)22-19(15-20(23)24)16-8-5-4-6-9-16/h4-6,8-13,19H,2-3,7,14-15H2,1H3,(H,22,25)(H,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2342 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.04692	SlogP: 2.9622	Reactive groups: 0

Topological Properties
Globularity: 0.035723	Sterimol/B1: 3.50322	Sterimol/B2: 4.23386	Sterimol/B3: 5.03616
Sterimol/B4: 5.74329	Sterimol/L: 20.9971

Surface and Volume Properties
Accessible surface: 672.914	Positive charged surface: 418.013	Negative charged surface: 254.901	Volume: 358.875
Hydrophobic surface: 537.45	Hydrophilic surface: 135.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03948372
TOSLAB-ZINC03765116