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MMsINC code: MMs02814104

Type: Ionized
Formula: C₂₃H₂₈ClO₃-

SMILES:

Clc1ccc(cc1)CCCCCC(Oc1ccc(cc1)C(C)(C)C)C(=O)[O-]

InChI:

InChI=1/C23H29ClO3/c1-23(2,3)18-11-15-20(16-12-18)27-21(22(25)26)8-6-4-5-7-17-9-13-19(24)14-10-17/h9-16,21H,4-8H2,1-3H3,(H,25,26)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8944 kcal/mol

Physical Properties
Molecular Weight: 387.927 g/mol	logS: -8.02222	SlogP: 4.93787	Reactive groups: 0

Topological Properties
Globularity: 0.0530098	Sterimol/B1: 3.53055	Sterimol/B2: 3.57211	Sterimol/B3: 4.04578
Sterimol/B4: 9.45073	Sterimol/L: 19.6238

Surface and Volume Properties
Accessible surface: 723.031	Positive charged surface: 411.184	Negative charged surface: 311.846	Volume: 394.75
Hydrophobic surface: 598.141	Hydrophilic surface: 124.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02814103
PUBCHEM-ZINC01543477