MMsINC Database Search


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MMsINC code: MMs02814484

Type: Neutral
Formula: C₁₅H₁₈ClNO₂

SMILES:

Clc1n(c2c(cccc2)c1C(O)=O)CCCCCC

InChI:

InChI=1/C15H18ClNO2/c1-2-3-4-7-10-17-12-9-6-5-8-11(12)13(14(17)16)15(18)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0043 kcal/mol

Physical Properties
Molecular Weight: 279.767 g/mol	logS: -4.65838	SlogP: 4.8396	Reactive groups: 0

Topological Properties
Globularity: 0.0671388	Sterimol/B1: 2.19169	Sterimol/B2: 4.53176	Sterimol/B3: 5.07079
Sterimol/B4: 5.49983	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 529.745	Positive charged surface: 293.984	Negative charged surface: 229.79	Volume: 270.25
Hydrophobic surface: 416.436	Hydrophilic surface: 113.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02814485
PUBCHEM-ZINC01559704