MMsINC Database Search


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MMsINC code: MMs02543757

Type: Ionized
Formula: C₁₆H₁₆ClO₄-

SMILES:

Clc1cc(C(C)C)c(OCc2oc(cc2)C(=O)[O-])cc1C

InChI:

InChI=1/C16H17ClO4/c1-9(2)12-7-13(17)10(3)6-15(12)20-8-11-4-5-14(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6957 kcal/mol

Physical Properties
Molecular Weight: 307.753 g/mol	logS: -5.42317	SlogP: 3.57372	Reactive groups: 0

Topological Properties
Globularity: 0.0669108	Sterimol/B1: 2.18195	Sterimol/B2: 3.42781	Sterimol/B3: 3.86374
Sterimol/B4: 8.84174	Sterimol/L: 16.3969

Surface and Volume Properties
Accessible surface: 551.834	Positive charged surface: 272.626	Negative charged surface: 279.208	Volume: 285.75
Hydrophobic surface: 404.134	Hydrophilic surface: 147.7

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

MMs02543756
OAKWOOD-ZINC02505979