MMsINC Database Search


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MMsINC code: MMs03327727

Type: Ionized
Formula: C₁₂H₁₃ClNO₃-

SMILES:

Clc1cc(ccc1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4186 kcal/mol

Physical Properties
Molecular Weight: 254.693 g/mol	logS: -3.25234	SlogP: 0.8443	Reactive groups: 0

Topological Properties
Globularity: 0.157081	Sterimol/B1: 2.59574	Sterimol/B2: 3.78679	Sterimol/B3: 5.06222
Sterimol/B4: 5.34907	Sterimol/L: 12.4217

Surface and Volume Properties
Accessible surface: 456.539	Positive charged surface: 211.5	Negative charged surface: 245.039	Volume: 233.5
Hydrophobic surface: 315.525	Hydrophilic surface: 141.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03327726
PUBCHEM-ZINC05625122