MMsINC Database Search


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MMsINC code: MMs03912460

Type: Ionized
Formula: C₁₁H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H12ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8107 kcal/mol

Physical Properties
Molecular Weight: 240.666 g/mol	logS: -2.59042	SlogP: 0.13707	Reactive groups: 0

Topological Properties
Globularity: 0.196259	Sterimol/B1: 2.29756	Sterimol/B2: 3.02334	Sterimol/B3: 3.97759
Sterimol/B4: 7.73595	Sterimol/L: 12.3469

Surface and Volume Properties
Accessible surface: 433.053	Positive charged surface: 200.938	Negative charged surface: 232.115	Volume: 215.125
Hydrophobic surface: 314.235	Hydrophilic surface: 118.818

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:

MMs03912459
SIAL-ZINC00399447