MMsINC Database Search


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MMsINC code: MMs02232104

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₂+

SMILES:

Clc1ccc(cc1)C1(O)N(CC[NH3+])C(=O)c2c1cccc2

InChI:

InChI=1/C16H15ClN2O2/c17-12-7-5-11(6-8-12)16(21)14-4-2-1-3-13(14)15(20)19(16)10-9-18/h1-8,21H,9-10,18H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6891 kcal/mol

Physical Properties
Molecular Weight: 303.769 g/mol	logS: -3.57	SlogP: 1.5426	Reactive groups: 0

Topological Properties
Globularity: 0.228662	Sterimol/B1: 2.46251	Sterimol/B2: 3.82778	Sterimol/B3: 3.87767
Sterimol/B4: 10.501	Sterimol/L: 12.56

Surface and Volume Properties
Accessible surface: 519.176	Positive charged surface: 306.806	Negative charged surface: 212.369	Volume: 281.125
Hydrophobic surface: 381.731	Hydrophilic surface: 137.445

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

search links for this molecule:

Parent related molecule:

MMs02232103
NCID-ZINC01572315