MMsINC Database Search


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

MMsINC code: MMs02845818

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccccc1-c1oc2c(n1)cc(cc2)C(C(O)=O)C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)10-6-7-14-13(8-10)18-15(21-14)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6432 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -5.66748	SlogP: 4.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0383395	Sterimol/B1: 2.36418	Sterimol/B2: 4.47688	Sterimol/B3: 4.68804
Sterimol/B4: 5.0277	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 516.426	Positive charged surface: 280.765	Negative charged surface: 235.661	Volume: 267.5
Hydrophobic surface: 379.638	Hydrophilic surface: 136.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02845819
PUBCHEM-ZINC02005468