MMsINC Database Search


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MMsINC code: MMs02578703

Type: Neutral
Formula: C₁₉H₁₈ClO₂+

SMILES:

Clc1ccccc1-c1[o+]c2c(cc(cc2C)C)c(OCC)c1

InChI:

InChI=1/C19H18ClO2/c1-4-21-17-11-18(14-7-5-6-8-16(14)20)22-19-13(3)9-12(2)10-15(17)19/h5-11H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.689 kcal/mol

Physical Properties
Molecular Weight: 313.804 g/mol	logS: -7.24591	SlogP: 6.04984	Reactive groups: 0

Topological Properties
Globularity: 0.0532463	Sterimol/B1: 2.35787	Sterimol/B2: 2.79987	Sterimol/B3: 4.28561
Sterimol/B4: 10.7802	Sterimol/L: 14.9529

Surface and Volume Properties
Accessible surface: 565.19	Positive charged surface: 327.765	Negative charged surface: 228.029	Volume: 303.875
Hydrophobic surface: 528.924	Hydrophilic surface: 36.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.