MMsINC Database Search


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MMsINC code: MMs00668597

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)COC(=O)c1cc(NC(=O)CC)c(cc1)C

InChI:

InChI=1/C18H17Cl2NO3/c1-3-17(22)21-16-9-13(6-4-11(16)2)18(23)24-10-12-5-7-14(19)15(20)8-12/h4-9H,3,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6231 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -5.57478	SlogP: 5.27372	Reactive groups: 0

Topological Properties
Globularity: 0.0417428	Sterimol/B1: 2.12672	Sterimol/B2: 4.00164	Sterimol/B3: 4.55123
Sterimol/B4: 8.1559	Sterimol/L: 19.1034

Surface and Volume Properties
Accessible surface: 632.581	Positive charged surface: 324.641	Negative charged surface: 307.94	Volume: 329.125
Hydrophobic surface: 535.553	Hydrophilic surface: 97.028

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.