MMsINC Database Search


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MMsINC code: MMs03466643

Type: Ionized
Formula: C₁₇H₁₈ClINO+

SMILES:

Ic1cc(ccc1)C1c2cc(O)c(Cl)cc2CC[NH+](C1)C

InChI:

InChI=1/C17H17ClINO/c1-20-6-5-12-8-16(18)17(21)9-14(12)15(10-20)11-3-2-4-13(19)7-11/h2-4,7-9,15,21H,5-6,10H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1166 kcal/mol

Physical Properties
Molecular Weight: 414.694 g/mol	logS: -4.4836	SlogP: 2.85287	Reactive groups: 0

Topological Properties
Globularity: 0.179271	Sterimol/B1: 2.30915	Sterimol/B2: 4.17446	Sterimol/B3: 5.14581
Sterimol/B4: 10.3906	Sterimol/L: 12.2471

Surface and Volume Properties
Accessible surface: 553.123	Positive charged surface: 291.43	Negative charged surface: 261.693	Volume: 315
Hydrophobic surface: 466.899	Hydrophilic surface: 86.224

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:

MMs03466642
PUBCHEM-ZINC05966850