MMsINC Database Search


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MMsINC code: MMs02339794

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(OCC)=O

InChI:

InChI=1/C18H14ClNO2/c1-2-22-18(21)15-11-17(12-6-5-7-13(19)10-12)20-16-9-4-3-8-14(15)16/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9894 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.81183	SlogP: 4.7319	Reactive groups: 0

Topological Properties
Globularity: 0.00923352	Sterimol/B1: 2.42662	Sterimol/B2: 2.54493	Sterimol/B3: 2.58792
Sterimol/B4: 10.9099	Sterimol/L: 13.5697

Surface and Volume Properties
Accessible surface: 557.132	Positive charged surface: 283.67	Negative charged surface: 262.354	Volume: 290.875
Hydrophobic surface: 483.22	Hydrophilic surface: 73.912

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.