MMsINC Database Search


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MMsINC code: MMs00043799

Type: Neutral
Formula: C₉H₁₁Cl₂NO

SMILES:

Clc1cc(cc(Cl)c1O)CN(C)C

InChI:

InChI=1/C9H11Cl2NO/c1-12(2)5-6-3-7(10)9(13)8(11)4-6/h3-4,13H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1353 kcal/mol

Physical Properties
Molecular Weight: 220.099 g/mol	logS: -2.36296	SlogP: 3.027	Reactive groups: 0

Topological Properties
Globularity: 0.0851831	Sterimol/B1: 2.40202	Sterimol/B2: 3.54447	Sterimol/B3: 3.88527
Sterimol/B4: 5.80084	Sterimol/L: 11.6609

Surface and Volume Properties
Accessible surface: 401.366	Positive charged surface: 229.829	Negative charged surface: 171.537	Volume: 193.875
Hydrophobic surface: 352.342	Hydrophilic surface: 49.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00043800
APOLLO-ZINC00152731