MMsINC Database Search


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MMsINC code: MMs03067187

Type: Ionized
Formula: C₁₈H₁₅ClNO₂-

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cc(cc2C)C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO2/c1-10-6-11(2)17-14(7-10)15(9-16(21)22)18(20-17)12-4-3-5-13(19)8-12/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.76 kcal/mol

Physical Properties
Molecular Weight: 312.776 g/mol	logS: -5.72996	SlogP: 3.39751	Reactive groups: 0

Topological Properties
Globularity: 0.085885	Sterimol/B1: 3.98895	Sterimol/B2: 4.43949	Sterimol/B3: 4.51276
Sterimol/B4: 6.24524	Sterimol/L: 14.9983

Surface and Volume Properties
Accessible surface: 545.311	Positive charged surface: 264.753	Negative charged surface: 275.855	Volume: 294
Hydrophobic surface: 453.575	Hydrophilic surface: 91.736

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:

MMs03067186
PUBCHEM-ZINC03742217