MMsINC Database Search


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MMsINC code: MMs03399074

Type: Neutral
Formula: C₁₅H₁₅ClO₂

SMILES:

ClCC1=C(CCCC)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H15ClO2/c1-2-3-6-12-13(9-16)15(18)11-8-5-4-7-10(11)14(12)17/h4-5,7-8H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7212 kcal/mol

Physical Properties
Molecular Weight: 262.736 g/mol	logS: -4.98684	SlogP: 3.7912	Reactive groups: 1

Topological Properties
Globularity: 0.0675087	Sterimol/B1: 2.31549	Sterimol/B2: 3.20773	Sterimol/B3: 4.62295
Sterimol/B4: 6.72024	Sterimol/L: 14.5545

Surface and Volume Properties
Accessible surface: 482.095	Positive charged surface: 258.858	Negative charged surface: 223.237	Volume: 251.75
Hydrophobic surface: 322.529	Hydrophilic surface: 159.566

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.