MMsINC Database Search


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MMsINC code: MMs02550007

Type: Ionized
Formula: C₁₂H₁₂ClO₃-

SMILES:

Clc1ccc(cc1C)C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C12H13ClO3/c1-8-7-9(5-6-10(8)13)11(14)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1099 kcal/mol

Physical Properties
Molecular Weight: 239.678 g/mol	logS: -2.80645	SlogP: 1.75132	Reactive groups: 0

Topological Properties
Globularity: 0.0178547	Sterimol/B1: 2.37964	Sterimol/B2: 2.37998	Sterimol/B3: 2.53579
Sterimol/B4: 5.71365	Sterimol/L: 15.4347

Surface and Volume Properties
Accessible surface: 450.988	Positive charged surface: 221.421	Negative charged surface: 229.567	Volume: 221
Hydrophobic surface: 320.967	Hydrophilic surface: 130.021

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:

MMs02550006
OAKWOOD-ZINC04253071