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PUBCHEM-ZINC06460112

MMsINC code: MMs03748033

Type: Ionized
Formula: C₂₃H₂₀ClFNO₅-

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(=O)[O-])C(=O)C=1O)c1ccc(F)cc1

InChI:

InChI=1/C23H21ClFNO5/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(25)12-8-14)26(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,30H,1-4,13H2,(H,27,28)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4307 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 444.866 g/mol	logS: -5.63539	SlogP: 3.4632	Reactive groups: 1

Topological Properties
Globularity: 0.143016	Sterimol/B1: 4.2458	Sterimol/B2: 4.91245	Sterimol/B3: 4.95485
Sterimol/B4: 7.23989	Sterimol/L: 18.8425

Surface and Volume Properties
Accessible surface: 683.509	Positive charged surface: 344.143	Negative charged surface: 339.366	Volume: 395.625
Hydrophobic surface: 476	Hydrophilic surface: 207.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03748028
PUBCHEM-ZINC06460112