MMsINC Database Search


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MMsINC code: MMs02578711

Type: Neutral
Formula: C₁₉H₁₈ClO₂+

SMILES:

Clc1ccccc1-c1[o+]c2c(c(cc(c2)C)C)c(OCC)c1

InChI:

InChI=1/C19H18ClO2/c1-4-21-17-11-16(14-7-5-6-8-15(14)20)22-18-10-12(2)9-13(3)19(17)18/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)=100.716 kcal/mol

Physical Properties
Molecular Weight: 313.804 g/mol	logS: -7.55936	SlogP: 6.04984	Reactive groups: 0

Topological Properties
Globularity: 0.0535462	Sterimol/B1: 2.34979	Sterimol/B2: 2.79731	Sterimol/B3: 4.28656
Sterimol/B4: 10.7882	Sterimol/L: 14.0453

Surface and Volume Properties
Accessible surface: 555.861	Positive charged surface: 320.89	Negative charged surface: 226.228	Volume: 302.5
Hydrophobic surface: 521.341	Hydrophilic surface: 34.52

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.