MMsINC Database Search


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MMsINC code: MMs03023335

Type: Ionized
Formula: C₉H₁₁ClNO+

SMILES:

Clc1ccc(cc1)C(=O)C([NH3+])C

InChI:

InChI=1/C9H10ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6H,11H2,1H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9375 kcal/mol

Physical Properties
Molecular Weight: 184.646 g/mol	logS: -2.41826	SlogP: 1.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0866082	Sterimol/B1: 2.31213	Sterimol/B2: 2.78332	Sterimol/B3: 3.90387
Sterimol/B4: 4.82713	Sterimol/L: 12.3922

Surface and Volume Properties
Accessible surface: 381.095	Positive charged surface: 208.365	Negative charged surface: 172.73	Volume: 175.25
Hydrophobic surface: 269.703	Hydrophilic surface: 111.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs03023334
PUBCHEM-ZINC03616812