MMsINC Database Search


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

MMsINC code: MMs00093165

Type: Neutral
Formula: C₁₄H₁₃ClO₃

SMILES:

ClC(C)(C)C1Oc2c(C1)cc1C=CC(Oc1c2)=O

InChI:

InChI=1/C14H13ClO3/c1-14(2,15)12-6-9-5-8-3-4-13(16)18-10(8)7-11(9)17-12/h3-5,7,12H,6H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4007 kcal/mol

Physical Properties
Molecular Weight: 264.708 g/mol	logS: -4.42495	SlogP: 3.35957	Reactive groups: 0

Topological Properties
Globularity: 0.0313225	Sterimol/B1: 2.70855	Sterimol/B2: 2.85151	Sterimol/B3: 4.26671
Sterimol/B4: 5.20251	Sterimol/L: 14.2246

Surface and Volume Properties
Accessible surface: 454.489	Positive charged surface: 242.194	Negative charged surface: 212.295	Volume: 237.25
Hydrophobic surface: 296.285	Hydrophilic surface: 158.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.