MMsINC Database Search


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MMsINC code: MMs03073027

Type: Ionized
Formula: C₁₉H₁₇ClNO₂-

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C19H18ClNO2/c1-11(2)12-6-7-17-15(9-12)16(10-18(22)23)19(21-17)13-4-3-5-14(20)8-13/h3-9,11,21H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8429 kcal/mol

Physical Properties
Molecular Weight: 326.803 g/mol	logS: -6.59993	SlogP: 3.90407	Reactive groups: 0

Topological Properties
Globularity: 0.0861972	Sterimol/B1: 3.28834	Sterimol/B2: 4.65964	Sterimol/B3: 5.14183
Sterimol/B4: 5.31585	Sterimol/L: 16.1199

Surface and Volume Properties
Accessible surface: 575.206	Positive charged surface: 295.204	Negative charged surface: 275.554	Volume: 315.25
Hydrophobic surface: 439.545	Hydrophilic surface: 135.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs03073026
PUBCHEM-ZINC03759974