MMsINC Database Search


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MMsINC code: MMs00529258

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccccc1OCCCn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C18H16ClNO2/c19-16-7-2-4-9-18(16)22-11-5-10-20-12-14(13-21)15-6-1-3-8-17(15)20/h1-4,6-9,12-13H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2703 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -4.35568	SlogP: 4.8427	Reactive groups: 1

Topological Properties
Globularity: 0.0625106	Sterimol/B1: 3.00906	Sterimol/B2: 3.81041	Sterimol/B3: 4.97276
Sterimol/B4: 7.57685	Sterimol/L: 16.7352

Surface and Volume Properties
Accessible surface: 568.632	Positive charged surface: 297.731	Negative charged surface: 265.057	Volume: 299.625
Hydrophobic surface: 492.709	Hydrophilic surface: 75.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.