MMsINC Database Search


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MMsINC code: MMs01273976

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1ncccc1C(OCc1ccccc1)=O

InChI:

InChI=1/C13H10ClNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0931 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.32192	SlogP: 3.3584	Reactive groups: 0

Topological Properties
Globularity: 0.080556	Sterimol/B1: 3.35099	Sterimol/B2: 3.61703	Sterimol/B3: 3.62077
Sterimol/B4: 5.71778	Sterimol/L: 14.2491

Surface and Volume Properties
Accessible surface: 462.884	Positive charged surface: 244.291	Negative charged surface: 218.592	Volume: 227.75
Hydrophobic surface: 407.19	Hydrophilic surface: 55.694

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.