MMsINC Database Search


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MMsINC code: MMs00000617

Type: Tautomer
Formula: C₁₁H₁₃Cl₂N

SMILES:

Clc1cc(Cl)ccc1C1NCCCC1

InChI:

InChI=1/C11H13Cl2N/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11/h4-5,7,11,14H,1-3,6H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8999 kcal/mol

Physical Properties
Molecular Weight: 230.138 g/mol	logS: -3.34811	SlogP: 3.9035	Reactive groups: 0

Topological Properties
Globularity: 0.103053	Sterimol/B1: 2.44306	Sterimol/B2: 2.81991	Sterimol/B3: 3.62697
Sterimol/B4: 6.03481	Sterimol/L: 13.2473

Surface and Volume Properties
Accessible surface: 415.502	Positive charged surface: 215.023	Negative charged surface: 200.479	Volume: 210.875
Hydrophobic surface: 400.888	Hydrophilic surface: 14.614

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

MMs00000616
ACDBLOCKS-ZINC02534020