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MMsINC code: MMs01417041

Type: Neutral
Formula: C₁₈H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)NCCC=1CCCCC=1)=O

InChI:

InChI=1/C18H21Cl2NO3/c19-15-7-6-14(16(20)11-15)10-18(23)24-12-17(22)21-9-8-13-4-2-1-3-5-13/h4,6-7,11H,1-3,5,8-10,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.051 kcal/mol

Physical Properties
Molecular Weight: 370.276 g/mol	logS: -5.43658	SlogP: 4.08577	Reactive groups: 1

Topological Properties
Globularity: 0.0281948	Sterimol/B1: 2.44165	Sterimol/B2: 3.27878	Sterimol/B3: 3.58787
Sterimol/B4: 5.86333	Sterimol/L: 22.11

Surface and Volume Properties
Accessible surface: 659.589	Positive charged surface: 383.257	Negative charged surface: 276.331	Volume: 340
Hydrophobic surface: 561.597	Hydrophilic surface: 97.992

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: no related molecules available.