MMsINC Database Search


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MMsINC code: MMs02389218

Type: Neutral
Formula: C₁₄H₁₀ClNO₂

SMILES:

Clc1cc(C(=O)\C=C\c2ncccc2)c(O)cc1

InChI:

InChI=1/C14H10ClNO2/c15-10-4-6-13(17)12(9-10)14(18)7-5-11-3-1-2-8-16-11/h1-9,17H/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.289 kcal/mol

Physical Properties
Molecular Weight: 259.692 g/mol	logS: -3.23063	SlogP: 3.3367	Reactive groups: 1

Topological Properties
Globularity: 0.00164251	Sterimol/B1: 2.15271	Sterimol/B2: 2.18917	Sterimol/B3: 3.66133
Sterimol/B4: 6.02592	Sterimol/L: 14.6547

Surface and Volume Properties
Accessible surface: 482.496	Positive charged surface: 237.98	Negative charged surface: 244.516	Volume: 235
Hydrophobic surface: 395.604	Hydrophilic surface: 86.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.