MMsINC Database Search


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MMsINC code: MMs02946617

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6458 kcal/mol

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

Topological Properties
Globularity: 0.0562405	Sterimol/B1: 3.01422	Sterimol/B2: 3.77681	Sterimol/B3: 3.82786
Sterimol/B4: 7.58009	Sterimol/L: 17.9409

Surface and Volume Properties
Accessible surface: 568.919	Positive charged surface: 293.871	Negative charged surface: 269.204	Volume: 296.625
Hydrophobic surface: 487.932	Hydrophilic surface: 80.987

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.