MMsINC Database Search


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MMsINC code: MMs01351200

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C17H21Cl2NO3/c18-13-8-7-12(15(19)10-13)9-17(22)23-11-16(21)20-14-5-3-1-2-4-6-14/h7-8,10,14H,1-6,9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5577 kcal/mol

Physical Properties
Molecular Weight: 358.265 g/mol	logS: -5.45559	SlogP: 3.91807	Reactive groups: 1

Topological Properties
Globularity: 0.0363166	Sterimol/B1: 2.4099	Sterimol/B2: 3.0844	Sterimol/B3: 4.71519
Sterimol/B4: 4.88022	Sterimol/L: 20.1519

Surface and Volume Properties
Accessible surface: 617.879	Positive charged surface: 354.877	Negative charged surface: 263.002	Volume: 323.75
Hydrophobic surface: 541.973	Hydrophilic surface: 75.906

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.