MMsINC Database Search


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MMsINC code: MMs02113860

Type: Ionized
Formula: C₁₅H₁₅ClNO₂-

SMILES:

Clc1cc(ccc1)C(n1c(ccc1C)C)CC(=O)[O-]

InChI:

InChI=1/C15H16ClNO2/c1-10-6-7-11(2)17(10)14(9-15(18)19)12-4-3-5-13(16)8-12/h3-8,14H,9H2,1-2H3,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2408 kcal/mol

Physical Properties
Molecular Weight: 276.743 g/mol	logS: -2.98929	SlogP: 2.58324	Reactive groups: 0

Topological Properties
Globularity: 0.418585	Sterimol/B1: 2.47872	Sterimol/B2: 3.26495	Sterimol/B3: 5.95434
Sterimol/B4: 6.58926	Sterimol/L: 12.1002

Surface and Volume Properties
Accessible surface: 478.335	Positive charged surface: 211.577	Negative charged surface: 266.758	Volume: 262.625
Hydrophobic surface: 395.087	Hydrophilic surface: 83.248

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:

MMs02113859
KEYORGANICS-ZINC03880960