MMsINC Database Search


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MMsINC code: MMs03021835

Type: Ionized
Formula: C₁₄H₁₇ClNO₂-

SMILES:

Clc1cc(ccc1N1CCCCC1)C(C(=O)[O-])C

InChI:

InChI=1/C14H18ClNO2/c1-10(14(17)18)11-5-6-13(12(15)9-11)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9602 kcal/mol

Physical Properties
Molecular Weight: 266.748 g/mol	logS: -3.29382	SlogP: 2.1837	Reactive groups: 0

Topological Properties
Globularity: 0.0952816	Sterimol/B1: 2.16416	Sterimol/B2: 3.11957	Sterimol/B3: 4.59301
Sterimol/B4: 5.21376	Sterimol/L: 13.9693

Surface and Volume Properties
Accessible surface: 479.4	Positive charged surface: 294.016	Negative charged surface: 185.384	Volume: 257.5
Hydrophobic surface: 370.162	Hydrophilic surface: 109.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs03021834
PUBCHEM-ZINC03610660