MMsINC Database Search


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MMsINC code: MMs02578738

Type: Neutral
Formula: C₁₉H₁₈ClO₂+

SMILES:

Clc1cc2c([o+]c(cc2OCC)-c2ccc(cc2)C)cc1C

InChI:

InChI=1/C19H18ClO2/c1-4-21-18-11-17(14-7-5-12(2)6-8-14)22-19-9-13(3)16(20)10-15(18)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)=93.5619 kcal/mol

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

Topological Properties
Globularity: 0.0124914	Sterimol/B1: 2.36013	Sterimol/B2: 2.37552	Sterimol/B3: 2.50799
Sterimol/B4: 10.8008	Sterimol/L: 16.1658

Surface and Volume Properties
Accessible surface: 571.023	Positive charged surface: 316.22	Negative charged surface: 243.983	Volume: 305.5
Hydrophobic surface: 528.42	Hydrophilic surface: 42.603

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.