MMsINC Database Search


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MMsINC code: MMs00691790

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C18H15ClN2O3/c19-12-5-3-6-13(11-12)20-16(22)9-4-10-21-17(23)14-7-1-2-8-15(14)18(21)24/h1-3,5-8,11H,4,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2364 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.74914	SlogP: 3.3549	Reactive groups: 0

Topological Properties
Globularity: 0.0528002	Sterimol/B1: 3.08415	Sterimol/B2: 3.50391	Sterimol/B3: 5.10607
Sterimol/B4: 5.15691	Sterimol/L: 19.2475

Surface and Volume Properties
Accessible surface: 597.434	Positive charged surface: 307.523	Negative charged surface: 289.912	Volume: 308.375
Hydrophobic surface: 478.942	Hydrophilic surface: 118.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.