MMsINC Database Search


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MMsINC code: MMs00407391

Type: Ionized
Formula: C₁₅H₁₇ClNO₂+

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CC=C

InChI:

InChI=1/C15H16ClNO2/c1-3-8-17-10-12-5-7-14(19-12)11-4-6-15(18-2)13(16)9-11/h3-7,9,17H,1,8,10H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4007 kcal/mol

Physical Properties
Molecular Weight: 278.759 g/mol	logS: -4.52864	SlogP: 3.1244	Reactive groups: 0

Topological Properties
Globularity: 0.0329548	Sterimol/B1: 2.98124	Sterimol/B2: 3.25187	Sterimol/B3: 3.43948
Sterimol/B4: 7.89621	Sterimol/L: 14.8065

Surface and Volume Properties
Accessible surface: 550.857	Positive charged surface: 343.316	Negative charged surface: 207.541	Volume: 274.375
Hydrophobic surface: 464.926	Hydrophilic surface: 85.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00407390
ASINEX-ZINC04942949