MMsINC Database Search


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MMsINC code: MMs03068418

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO3/c1-2-23-13-7-8-16-14(9-13)15(10-17(21)22)18(20-16)11-3-5-12(19)6-4-11/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2752 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -5.47316	SlogP: 3.17937	Reactive groups: 0

Topological Properties
Globularity: 0.0514518	Sterimol/B1: 3.50561	Sterimol/B2: 3.97515	Sterimol/B3: 4.83506
Sterimol/B4: 5.1804	Sterimol/L: 18.6718

Surface and Volume Properties
Accessible surface: 572.009	Positive charged surface: 294.626	Negative charged surface: 273.104	Volume: 303
Hydrophobic surface: 445.453	Hydrophilic surface: 126.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03068417
PUBCHEM-ZINC03746367