MMsINC Database Search


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MMsINC code: MMs02673228

Type: Ionized
Formula: C₁₇H₁₆ClO₄-

SMILES:

Clc1cc(ccc1OCc1cc(C)c(OC)cc1)CC(=O)[O-]

InChI:

InChI=1/C17H17ClO4/c1-11-7-13(4-5-15(11)21-2)10-22-16-6-3-12(8-14(16)18)9-17(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.117 kcal/mol

Physical Properties
Molecular Weight: 319.764 g/mol	logS: -4.43962	SlogP: 2.79479	Reactive groups: 0

Topological Properties
Globularity: 0.0385378	Sterimol/B1: 2.12129	Sterimol/B2: 2.99274	Sterimol/B3: 4.83559
Sterimol/B4: 6.53101	Sterimol/L: 17.9101

Surface and Volume Properties
Accessible surface: 575.046	Positive charged surface: 323.243	Negative charged surface: 251.803	Volume: 297.75
Hydrophobic surface: 480.299	Hydrophilic surface: 94.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02673227
PUBCHEM-ZINC00395763