MMsINC Database Search


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MMsINC code: MMs00109666

Type: Neutral
Formula: C₁₆H₉ClN₂O₃

SMILES:

Clc1ccc(cc1C(OC)=O)-c1oc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C16H9ClN2O3/c1-21-16(20)13-7-11(2-4-14(13)17)15-5-3-12(22-15)6-10(8-18)9-19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9518 kcal/mol

Physical Properties
Molecular Weight: 312.712 g/mol	logS: -5.89136	SlogP: 3.81717	Reactive groups: 0

Topological Properties
Globularity: 0.00475579	Sterimol/B1: 2.37435	Sterimol/B2: 2.37565	Sterimol/B3: 2.49973
Sterimol/B4: 8.42575	Sterimol/L: 14.5401

Surface and Volume Properties
Accessible surface: 533.972	Positive charged surface: 282.138	Negative charged surface: 251.833	Volume: 276.625
Hydrophobic surface: 371.78	Hydrophilic surface: 162.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.