MMsINC Database Search


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MMsINC code: MMs02383534

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1ncccc1

InChI:

InChI=1/C14H10ClNO/c15-12-6-4-11(5-7-12)14(17)9-8-13-3-1-2-10-16-13/h1-10H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1102 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -3.59258	SlogP: 3.6311	Reactive groups: 1

Topological Properties
Globularity: 3.02993e-07	Sterimol/B1: 2.09938	Sterimol/B2: 2.09982	Sterimol/B3: 3.8289
Sterimol/B4: 4.56911	Sterimol/L: 15.7979

Surface and Volume Properties
Accessible surface: 473.375	Positive charged surface: 220.174	Negative charged surface: 253.201	Volume: 231.625
Hydrophobic surface: 423.694	Hydrophilic surface: 49.681

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.