MMsINC Database Search


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MMsINC code: MMs01714852

Type: Ionized
Formula: C₁₁H₁₇ClNO+

SMILES:

ClCCC[NH2+]Cc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6446 kcal/mol

Physical Properties
Molecular Weight: 214.716 g/mol	logS: -2.11842	SlogP: 1.6539	Reactive groups: 1

Topological Properties
Globularity: 0.0604041	Sterimol/B1: 2.5052	Sterimol/B2: 3.28327	Sterimol/B3: 4.02167
Sterimol/B4: 4.63047	Sterimol/L: 16.4063

Surface and Volume Properties
Accessible surface: 472.588	Positive charged surface: 322.603	Negative charged surface: 149.985	Volume: 220.75
Hydrophobic surface: 360.093	Hydrophilic surface: 112.495

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:

MMs01714851
ENAMINE-ZINC06940443