MMsINC Database Search


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MMsINC code: MMs00706097

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

ClCC(OCCn1c2c(c3c1cccc3)cccc2)=O

InChI:

InChI=1/C16H14ClNO2/c17-11-16(19)20-10-9-18-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7191 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.58892	SlogP: 3.8429	Reactive groups: 1

Topological Properties
Globularity: 0.0558243	Sterimol/B1: 2.93238	Sterimol/B2: 3.3791	Sterimol/B3: 3.47602
Sterimol/B4: 9.00043	Sterimol/L: 14.6526

Surface and Volume Properties
Accessible surface: 525.731	Positive charged surface: 265.577	Negative charged surface: 249.298	Volume: 267.75
Hydrophobic surface: 412.822	Hydrophilic surface: 112.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.