MMsINC Database Search


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MMsINC code: MMs02134768

Type: Ionized
Formula: C₁₉H₂₃ClNO₂+

SMILES:

Clc1ccc(cc1)C1(O)CC[NH+](CC1)CC(O)c1ccccc1

InChI:

InChI=1/C19H22ClNO2/c20-17-8-6-16(7-9-17)19(23)10-12-21(13-11-19)14-18(22)15-4-2-1-3-5-15/h1-9,18,22-23H,10-14H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0836 kcal/mol

Physical Properties
Molecular Weight: 332.851 g/mol	logS: -3.88143	SlogP: 2.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0671954	Sterimol/B1: 3.23937	Sterimol/B2: 3.24707	Sterimol/B3: 4.03181
Sterimol/B4: 4.23473	Sterimol/L: 19.6008

Surface and Volume Properties
Accessible surface: 591.047	Positive charged surface: 361.029	Negative charged surface: 230.017	Volume: 328.25
Hydrophobic surface: 513.396	Hydrophilic surface: 77.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02134767
MAYBRIDGE-ZINC00118439