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PUBCHEM-ZINC06460645

MMsINC code: MMs03748375

Type: Tautomer
Formula: C₂₃H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(CCCCCC(O)=O)C(=O)C/1=O)c1ccccc1

InChI:

InChI=1/C23H22ClNO5/c24-17-12-10-16(11-13-17)21(28)19-20(15-7-3-1-4-8-15)25(23(30)22(19)29)14-6-2-5-9-18(26)27/h1,3-4,7-8,10-13,20,28H,2,5-6,9,14H2,(H,26,27)/b21-19-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.884 g/mol	logS: -5.07996	SlogP: 4.5022	Reactive groups: 1

Topological Properties
Globularity: 0.112731	Sterimol/B1: 2.96266	Sterimol/B2: 3.03668	Sterimol/B3: 5.85613
Sterimol/B4: 8.37129	Sterimol/L: 17.3904

Surface and Volume Properties
Accessible surface: 654.789	Positive charged surface: 369.117	Negative charged surface: 285.672	Volume: 389.5
Hydrophobic surface: 435.347	Hydrophilic surface: 219.442

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs03748373
PUBCHEM-ZINC06460645