MMsINC Database Search


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MMsINC code: MMs03069088

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1ccc(cc1)COc1cc2c([nH]c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H16ClNO3/c1-11-15(9-18(21)22)16-8-14(6-7-17(16)20-11)23-10-12-2-4-13(19)5-3-12/h2-8,20H,9-10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6851 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -4.83206	SlogP: 3.26749	Reactive groups: 0

Topological Properties
Globularity: 0.0448356	Sterimol/B1: 3.2999	Sterimol/B2: 3.55057	Sterimol/B3: 4.77951
Sterimol/B4: 5.2969	Sterimol/L: 17.6327

Surface and Volume Properties
Accessible surface: 576.716	Positive charged surface: 274.723	Negative charged surface: 297.287	Volume: 303.25
Hydrophobic surface: 461.417	Hydrophilic surface: 115.299

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

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Parent related molecule:

MMs03069087
PUBCHEM-ZINC03748641