MMsINC Database Search


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MMsINC code: MMs02578672

Type: Neutral
Formula: C₁₇H₁₄ClO₂+

SMILES:

Clc1ccccc1-c1[o+]c2c(cccc2)c(OCC)c1

InChI:

InChI=1/C17H14ClO2/c1-2-19-16-11-17(12-7-3-5-9-14(12)18)20-15-10-6-4-8-13(15)16/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5458 kcal/mol

Physical Properties
Molecular Weight: 285.75 g/mol	logS: -6.61152	SlogP: 5.433	Reactive groups: 0

Topological Properties
Globularity: 0.0576105	Sterimol/B1: 2.51393	Sterimol/B2: 2.71678	Sterimol/B3: 4.31318
Sterimol/B4: 9.87617	Sterimol/L: 13.4041

Surface and Volume Properties
Accessible surface: 509.42	Positive charged surface: 277.328	Negative charged surface: 223.312	Volume: 268
Hydrophobic surface: 471.456	Hydrophilic surface: 37.964

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.