MMsINC Database Search


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MMsINC code: MMs00603611

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C15H19ClN2O3/c16-12-6-8-13(9-7-12)21-10-14(19)17-18-15(20)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0509 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -4.48113	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.0179201	Sterimol/B1: 2.49967	Sterimol/B2: 2.69123	Sterimol/B3: 3.32976
Sterimol/B4: 5.10481	Sterimol/L: 20.035

Surface and Volume Properties
Accessible surface: 566.754	Positive charged surface: 335.094	Negative charged surface: 231.66	Volume: 286.875
Hydrophobic surface: 459.035	Hydrophilic surface: 107.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.