MMsINC Database Search


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MMsINC code: MMs00777057

Type: Ionized
Formula: C₁₀H₁₄Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1C[NH2+]CC(O)C

InChI:

InChI=1/C10H13Cl2NO/c1-7(14)5-13-6-8-2-3-9(11)4-10(8)12/h2-4,7,13-14H,5-6H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4023 kcal/mol

Physical Properties
Molecular Weight: 235.134 g/mol	logS: -2.69424	SlogP: 1.704	Reactive groups: 0

Topological Properties
Globularity: 0.0607486	Sterimol/B1: 3.07223	Sterimol/B2: 3.3668	Sterimol/B3: 3.90362
Sterimol/B4: 4.11114	Sterimol/L: 14.4776

Surface and Volume Properties
Accessible surface: 441.456	Positive charged surface: 245.641	Negative charged surface: 195.815	Volume: 214.25
Hydrophobic surface: 361.358	Hydrophilic surface: 80.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00777056
CHEMBRIDGE-ZINC04688965