MMsINC Database Search


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MMsINC code: MMs02330371

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClCC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C11H10ClNO/c1-13-10-5-3-2-4-9(10)8(7-12)6-11(13)14/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2387 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -2.88407	SlogP: 2.2852	Reactive groups: 1

Topological Properties
Globularity: 0.0283982	Sterimol/B1: 2.37662	Sterimol/B2: 2.51321	Sterimol/B3: 3.57093
Sterimol/B4: 6.80882	Sterimol/L: 10.6524

Surface and Volume Properties
Accessible surface: 382.339	Positive charged surface: 203.451	Negative charged surface: 178.887	Volume: 191.875
Hydrophobic surface: 267.953	Hydrophilic surface: 114.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.