MMsINC Database Search


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MMsINC code: MMs01361310

Type: Neutral
Formula: C₁₈H₂₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)N(CC)C1CCCCC1)=O

InChI:

InChI=1/C18H23Cl2NO3/c1-2-21(15-6-4-3-5-7-15)17(22)12-24-18(23)10-13-8-9-14(19)11-16(13)20/h8-9,11,15H,2-7,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8415 kcal/mol

Physical Properties
Molecular Weight: 372.292 g/mol	logS: -5.16159	SlogP: 4.26027	Reactive groups: 1

Topological Properties
Globularity: 0.0710836	Sterimol/B1: 2.49331	Sterimol/B2: 3.57641	Sterimol/B3: 4.69601
Sterimol/B4: 7.13234	Sterimol/L: 19.1104

Surface and Volume Properties
Accessible surface: 625.203	Positive charged surface: 361.122	Negative charged surface: 264.081	Volume: 343.875
Hydrophobic surface: 556.303	Hydrophilic surface: 68.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.