MMsINC Database Search


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MMsINC code: MMs02246612

Type: Ionized
Formula: C₁₉H₃₁ClNO+

SMILES:

Clc1ccc(cc1)C(O)C[NH+]1CCCCC1CCCCCC

InChI:

InChI=1/C19H30ClNO/c1-2-3-4-5-8-18-9-6-7-14-21(18)15-19(22)16-10-12-17(20)13-11-16/h10-13,18-19,22H,2-9,14-15H2,1H3/p+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5212 kcal/mol

Physical Properties
Molecular Weight: 324.916 g/mol	logS: -5.1077	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0622258	Sterimol/B1: 2.93043	Sterimol/B2: 3.7291	Sterimol/B3: 7.31167
Sterimol/B4: 7.88719	Sterimol/L: 15.2296

Surface and Volume Properties
Accessible surface: 627.894	Positive charged surface: 440.248	Negative charged surface: 187.646	Volume: 350
Hydrophobic surface: 565.599	Hydrophilic surface: 62.295

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:

MMs02246611
NCID-ZINC01592048