MMsINC Database Search


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MMsINC code: MMs02113862

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0439 kcal/mol

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

Topological Properties
Globularity: 0.413021	Sterimol/B1: 3.3695	Sterimol/B2: 3.71678	Sterimol/B3: 5.9325
Sterimol/B4: 6.61162	Sterimol/L: 11.4051

Surface and Volume Properties
Accessible surface: 478.193	Positive charged surface: 212.142	Negative charged surface: 266.051	Volume: 266.75
Hydrophobic surface: 397.246	Hydrophilic surface: 80.947

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:

MMs02113861
KEYORGANICS-ZINC03880961