MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03621859

Type: Ionized
Formula: C₁₈H₁₁ClNO₂-

SMILES:

Clc1ccccc1\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H12ClNO2/c19-16-7-3-1-5-12(16)9-10-13-11-15(18(21)22)14-6-2-4-8-17(14)20-13/h1-11H,(H,21,22)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8472 kcal/mol

Physical Properties
Molecular Weight: 308.744 g/mol	logS: -5.33776	SlogP: 3.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0276368	Sterimol/B1: 2.10371	Sterimol/B2: 4.62403	Sterimol/B3: 4.85142
Sterimol/B4: 5.6391	Sterimol/L: 16.3413

Surface and Volume Properties
Accessible surface: 535.757	Positive charged surface: 230.45	Negative charged surface: 300.097	Volume: 281.25
Hydrophobic surface: 434.536	Hydrophilic surface: 101.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03621858
PUBCHEM-ZINC06226813