MMsINC Database Search


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MMsINC code: MMs02191093

Type: Neutral
Formula: C₁₂H₁₈Cl₂NO₂+

SMILES:

Clc1cc(Cl)ccc1OCC(O)C[N+](C)(C)C

InChI:

InChI=1/C12H18Cl2NO2/c1-15(2,3)7-10(16)8-17-12-5-4-9(13)6-11(12)14/h4-6,10,16H,7-8H2,1-3H3/q+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0203 kcal/mol

Physical Properties
Molecular Weight: 279.187 g/mol	logS: -2.46881	SlogP: 2.4393	Reactive groups: 0

Topological Properties
Globularity: 0.0660173	Sterimol/B1: 2.35717	Sterimol/B2: 4.31579	Sterimol/B3: 4.63994
Sterimol/B4: 4.77084	Sterimol/L: 15.9017

Surface and Volume Properties
Accessible surface: 498.381	Positive charged surface: 305.614	Negative charged surface: 192.767	Volume: 255.625
Hydrophobic surface: 415.118	Hydrophilic surface: 83.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.