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MMsINC code: MMs03843106

Type: Ionized
Formula: C₁₆H₁₉ClNO₂+

SMILES:

Clc1cc(C[NH2+]CC(O)c2ccccc2)c(OC)cc1

InChI:

InChI=1/C16H18ClNO2/c1-20-16-8-7-14(17)9-13(16)10-18-11-15(19)12-5-3-2-4-6-12/h2-9,15,18-19H,10-11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0675 kcal/mol

Physical Properties
Molecular Weight: 292.786 g/mol	logS: -3.45102	SlogP: 2.5075	Reactive groups: 0

Topological Properties
Globularity: 0.0425739	Sterimol/B1: 2.23122	Sterimol/B2: 3.37398	Sterimol/B3: 3.77964
Sterimol/B4: 8.19358	Sterimol/L: 16.5818

Surface and Volume Properties
Accessible surface: 559.506	Positive charged surface: 348.984	Negative charged surface: 210.522	Volume: 287
Hydrophobic surface: 505.666	Hydrophilic surface: 53.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03843105
PUBCHEM-ZINC06698055