MMsINC Database Search


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MMsINC code: MMs02270017

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)C

InChI:

InChI=1/C17H12ClNO/c1-11(20)15-10-17(12-6-8-13(18)9-7-12)19-16-5-3-2-4-14(15)16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4104 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -5.41516	SlogP: 4.7578	Reactive groups: 0

Topological Properties
Globularity: 0.00517491	Sterimol/B1: 2.19426	Sterimol/B2: 2.27881	Sterimol/B3: 2.53486
Sterimol/B4: 8.69621	Sterimol/L: 15.3864

Surface and Volume Properties
Accessible surface: 496.721	Positive charged surface: 220.828	Negative charged surface: 265.661	Volume: 262
Hydrophobic surface: 444.889	Hydrophilic surface: 51.832

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.