MMsINC Database Search


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MMsINC code: MMs00918414

Type: Ionized
Formula: C₁₅H₂₁ClNO₂+

SMILES:

Clc1ccccc1C(OC1CC([NH+](CC1C)C)C)=O

InChI:

InChI=1/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/p+1/t10-,11+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3509 kcal/mol

Physical Properties
Molecular Weight: 282.791 g/mol	logS: -3.45576	SlogP: 1.8084	Reactive groups: 0

Topological Properties
Globularity: 0.197201	Sterimol/B1: 2.12484	Sterimol/B2: 3.80113	Sterimol/B3: 4.51289
Sterimol/B4: 7.67909	Sterimol/L: 12.7191

Surface and Volume Properties
Accessible surface: 505.767	Positive charged surface: 326.458	Negative charged surface: 179.309	Volume: 282.375
Hydrophobic surface: 412.527	Hydrophilic surface: 93.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00918413
CHEMDIV-ZINC03901930