MMsINC Database Search


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MMsINC code: MMs03025164

Type: Ionized
Formula: C₁₄H₁₆ClO₃-

SMILES:

Clc1cc(ccc1C(C)(C)C)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C14H17ClO3/c1-14(2,3)10-5-4-9(8-11(10)15)12(16)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6951 kcal/mol

Physical Properties
Molecular Weight: 267.732 g/mol	logS: -4.15034	SlogP: 2.3503	Reactive groups: 0

Topological Properties
Globularity: 0.0524802	Sterimol/B1: 2.9907	Sterimol/B2: 3.65736	Sterimol/B3: 3.66251
Sterimol/B4: 5.88077	Sterimol/L: 15.686

Surface and Volume Properties
Accessible surface: 489.491	Positive charged surface: 260.677	Negative charged surface: 228.814	Volume: 255.25
Hydrophobic surface: 315.188	Hydrophilic surface: 174.303

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:

MMs03025163
PUBCHEM-ZINC03623809