MMsINC Database Search


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

MMsINC code: MMs02349663

Type: Neutral
Formula: C₁₆H₁₀ClNO

SMILES:

Clc1c2Cc3cc(O)ccc3-c2nc2c1cccc2

InChI:

InChI=1/C16H10ClNO/c17-15-12-3-1-2-4-14(12)18-16-11-6-5-10(19)7-9(11)8-13(15)16/h1-7,19H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2415 kcal/mol

Physical Properties
Molecular Weight: 267.715 g/mol	logS: -4.89837	SlogP: 4.16497	Reactive groups: 0

Topological Properties
Globularity: 0.00657761	Sterimol/B1: 2.29096	Sterimol/B2: 2.46594	Sterimol/B3: 4.29849
Sterimol/B4: 5.27258	Sterimol/L: 14.824

Surface and Volume Properties
Accessible surface: 464.04	Positive charged surface: 235.291	Negative charged surface: 217.344	Volume: 241.25
Hydrophobic surface: 388.511	Hydrophilic surface: 75.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.