MMsINC Database Search


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MMsINC code: MMs00013565

Type: Neutral
Formula: C₁₀H₇ClO₂

SMILES:

ClC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C10H7ClO2/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8049 kcal/mol

Physical Properties
Molecular Weight: 194.617 g/mol	logS: -4.26975	SlogP: 3.12022	Reactive groups: 1

Topological Properties
Globularity: 0.0140668	Sterimol/B1: 2.16066	Sterimol/B2: 2.29677	Sterimol/B3: 2.50584
Sterimol/B4: 6.6463	Sterimol/L: 11.0833

Surface and Volume Properties
Accessible surface: 368.461	Positive charged surface: 159.06	Negative charged surface: 204.019	Volume: 171.375
Hydrophobic surface: 251.007	Hydrophilic surface: 117.454

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.