MMsINC Database Search


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

MMsINC code: MMs00323045

Type: Neutral
Formula: C₁₄H₁₀ClNO₂

SMILES:

Clc1cc(ccc1)C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C14H10ClNO2/c15-10-5-3-4-9(8-10)14-16-13(17)11-6-1-2-7-12(11)18-14/h1-8,14H,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3907 kcal/mol

Physical Properties
Molecular Weight: 259.692 g/mol	logS: -4.11315	SlogP: 3.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0579376	Sterimol/B1: 3.30009	Sterimol/B2: 3.73214	Sterimol/B3: 3.89841
Sterimol/B4: 4.79767	Sterimol/L: 14.0802

Surface and Volume Properties
Accessible surface: 456.967	Positive charged surface: 210.202	Negative charged surface: 246.765	Volume: 230.125
Hydrophobic surface: 387.935	Hydrophilic surface: 69.032

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

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.