MMsINC Database Search


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MMsINC code: MMs02330874

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₃

SMILES:

ClCCN(Cc1cc(C(=O)c2ccccc2)c(O)cc1O)CCCl

InChI:

InChI=1/C18H19Cl2NO3/c19-6-8-21(9-7-20)12-14-10-15(17(23)11-16(14)22)18(24)13-4-2-1-3-5-13/h1-5,10-11,22-23H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9161 kcal/mol

Physical Properties
Molecular Weight: 368.26 g/mol	logS: -4.1358	SlogP: 3.8748	Reactive groups: 1

Topological Properties
Globularity: 0.118096	Sterimol/B1: 3.08431	Sterimol/B2: 4.18984	Sterimol/B3: 4.50383
Sterimol/B4: 6.62259	Sterimol/L: 16.854

Surface and Volume Properties
Accessible surface: 595.57	Positive charged surface: 303.276	Negative charged surface: 292.293	Volume: 331.375
Hydrophobic surface: 349.521	Hydrophilic surface: 246.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02330875
NCID-ZINC01701300