MMsINC Database Search


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MMsINC code: MMs02328916

Type: Ionized
Formula: C₁₈H₂₉ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+](C)C)C)C1CCCCC1

InChI:

InChI=1/C18H28ClNO/c1-14(13-20(2)3)18(21,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h9-12,14-15,21H,4-8,13H2,1-3H3/p+1/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0522 kcal/mol

Physical Properties
Molecular Weight: 310.889 g/mol	logS: -4.3416	SlogP: 3.2	Reactive groups: 0

Topological Properties
Globularity: 0.381479	Sterimol/B1: 2.39564	Sterimol/B2: 3.94508	Sterimol/B3: 6.54526
Sterimol/B4: 7.48554	Sterimol/L: 13.5016

Surface and Volume Properties
Accessible surface: 547.797	Positive charged surface: 390.854	Negative charged surface: 156.943	Volume: 328.25
Hydrophobic surface: 472.34	Hydrophilic surface: 75.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02328915
NCID-ZINC01698634