MMsINC Database Search


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MMsINC code: MMs00047198

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1cc(C(=O)c2cc(O)ccc2)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2372 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.55091	SlogP: 2.8588	Reactive groups: 0

Topological Properties
Globularity: 0.159826	Sterimol/B1: 2.45733	Sterimol/B2: 3.31974	Sterimol/B3: 5.19069
Sterimol/B4: 5.47772	Sterimol/L: 12.9519

Surface and Volume Properties
Accessible surface: 439.099	Positive charged surface: 212.169	Negative charged surface: 226.93	Volume: 221.75
Hydrophobic surface: 311.419	Hydrophilic surface: 127.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.