MMsINC Database Search


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MMsINC code: MMs02893499

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

ClC(=O)CN1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C16H14ClNO/c17-16(19)11-18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.283 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.50764	SlogP: 3.95414	Reactive groups: 1

Topological Properties
Globularity: 0.188242	Sterimol/B1: 2.53592	Sterimol/B2: 4.01918	Sterimol/B3: 4.36033
Sterimol/B4: 7.23774	Sterimol/L: 12.2222

Surface and Volume Properties
Accessible surface: 466.894	Positive charged surface: 227.987	Negative charged surface: 238.908	Volume: 257.125
Hydrophobic surface: 369.135	Hydrophilic surface: 97.759

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.