MMsINC Database Search


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MMsINC code: MMs03067152

Type: Ionized
Formula: C₁₈H₁₅ClNO₂-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(ccc(C)c2C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO2/c1-10-3-8-14-15(9-16(21)22)18(20-17(14)11(10)2)12-4-6-13(19)7-5-12/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)=53.5697 kcal/mol

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

Topological Properties
Globularity: 0.0537602	Sterimol/B1: 3.08541	Sterimol/B2: 3.17709	Sterimol/B3: 3.85705
Sterimol/B4: 6.72521	Sterimol/L: 16.0596

Surface and Volume Properties
Accessible surface: 532.196	Positive charged surface: 240.981	Negative charged surface: 286.541	Volume: 294.125
Hydrophobic surface: 447.26	Hydrophilic surface: 84.936

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:

MMs03067151
PUBCHEM-ZINC03742160