MMsINC Database Search


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MMsINC code: MMs02125592

Type: Ionized
Formula: C₁₇H₂₅ClNO+

SMILES:

Clc1cc2c(cc1O)C(C[NH+](CC2)C)C1CCCCC1

InChI:

InChI=1/C17H24ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h9-10,12,15,20H,2-8,11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7766 kcal/mol

Physical Properties
Molecular Weight: 294.846 g/mol	logS: -4.52545	SlogP: 2.78027	Reactive groups: 0

Topological Properties
Globularity: 0.141423	Sterimol/B1: 2.10264	Sterimol/B2: 2.61161	Sterimol/B3: 4.36062
Sterimol/B4: 9.9933	Sterimol/L: 12.8731

Surface and Volume Properties
Accessible surface: 522.692	Positive charged surface: 379.03	Negative charged surface: 143.661	Volume: 298.125
Hydrophobic surface: 443.582	Hydrophilic surface: 79.11

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02125590
LOPAC-ZINC02017838