MMsINC Database Search


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MMsINC code: MMs00102892

Type: Neutral
Formula: C₁₁H₈ClNO

SMILES:

Clc1nc2cc(ccc2cc1C=O)C

InChI:

InChI=1/C11H8ClNO/c1-7-2-3-8-5-9(6-14)11(12)13-10(8)4-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1437 kcal/mol

Physical Properties
Molecular Weight: 205.644 g/mol	logS: -3.499	SlogP: 3.00912	Reactive groups: 1

Topological Properties
Globularity: 0.00884834	Sterimol/B1: 2.10407	Sterimol/B2: 2.51231	Sterimol/B3: 4.2098
Sterimol/B4: 4.64057	Sterimol/L: 12.488

Surface and Volume Properties
Accessible surface: 387.627	Positive charged surface: 193.966	Negative charged surface: 188.35	Volume: 185
Hydrophobic surface: 304.203	Hydrophilic surface: 83.424

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.