MMsINC Database Search


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MMsINC code: MMs02301458

Type: Ionized
Formula: C₁₄H₂₁ClNO+

SMILES:

Clc1ccc(cc1)C(O)C([NH+]1CCCCC1)C

InChI:

InChI=1/C14H20ClNO/c1-11(16-9-3-2-4-10-16)14(17)12-5-7-13(15)8-6-12/h5-8,11,14,17H,2-4,9-10H2,1H3/p+1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0371 kcal/mol

Physical Properties
Molecular Weight: 254.781 g/mol	logS: -2.84505	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.25163	Sterimol/B1: 2.2229	Sterimol/B2: 3.0226	Sterimol/B3: 4.40122
Sterimol/B4: 7.54918	Sterimol/L: 12.2993

Surface and Volume Properties
Accessible surface: 472.876	Positive charged surface: 306.257	Negative charged surface: 166.619	Volume: 260.875
Hydrophobic surface: 407.69	Hydrophilic surface: 65.186

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:

MMs02301457
NCID-ZINC01665293