MMsINC Database Search


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MMsINC code: MMs02104202

Type: Ionized
Formula: C₁₈H₁₆ClO₃-

SMILES:

Clc1ccc(cc1)C(=O)CC(C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C18H17ClO3/c1-2-12-3-5-13(6-4-12)16(18(21)22)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,2,11H2,1H3,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9367 kcal/mol

Physical Properties
Molecular Weight: 315.776 g/mol	logS: -5.25536	SlogP: 3.00887	Reactive groups: 0

Topological Properties
Globularity: 0.0565656	Sterimol/B1: 2.53747	Sterimol/B2: 2.9599	Sterimol/B3: 4.39595
Sterimol/B4: 6.82884	Sterimol/L: 17.3759

Surface and Volume Properties
Accessible surface: 561.017	Positive charged surface: 268.702	Negative charged surface: 292.315	Volume: 300.75
Hydrophobic surface: 441.698	Hydrophilic surface: 119.319

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

search links for this molecule:

Parent related molecule:

MMs02104201
KEYORGANICS-ZINC01397604