MMsINC Database Search


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MMsINC code: MMs02392565

Type: Ionized
Formula: C₁₁H₁₇ClNO+

SMILES:

Clc1ccc(cc1)C[NH2+]C(CO)(C)C

InChI:

InChI=1/C11H16ClNO/c1-11(2,8-14)13-7-9-3-5-10(12)6-4-9/h3-6,13-14H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.441 kcal/mol

Physical Properties
Molecular Weight: 214.716 g/mol	logS: -2.28716	SlogP: 1.4407	Reactive groups: 0

Topological Properties
Globularity: 0.134079	Sterimol/B1: 2.39188	Sterimol/B2: 2.49475	Sterimol/B3: 4.2597
Sterimol/B4: 4.91301	Sterimol/L: 14.0219

Surface and Volume Properties
Accessible surface: 440.111	Positive charged surface: 264.16	Negative charged surface: 175.951	Volume: 217
Hydrophobic surface: 345.223	Hydrophilic surface: 94.888

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

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:

MMs02392564
NCID-ZINC04657420