MMsINC Database Search


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MMsINC code: MMs02578721

Type: Neutral
Formula: C₁₉H₁₈ClO₂+

SMILES:

Clc1ccc(cc1)-c1[o+]c2c(cc(C)c(c2)C)c(OCC)c1

InChI:

InChI=1/C19H18ClO2/c1-4-21-18-11-17(14-5-7-15(20)8-6-14)22-19-10-13(3)12(2)9-16(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)=97.5584 kcal/mol

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

Topological Properties
Globularity: 0.0137267	Sterimol/B1: 2.20194	Sterimol/B2: 2.37562	Sterimol/B3: 2.50845
Sterimol/B4: 10.3321	Sterimol/L: 15.9967

Surface and Volume Properties
Accessible surface: 572.847	Positive charged surface: 309.163	Negative charged surface: 252.031	Volume: 304.625
Hydrophobic surface: 530.161	Hydrophilic surface: 42.686

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.