MMsINC Database Search


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MMsINC code: MMs00042910

Type: Neutral
Formula: C₁₃H₁₁ClO₂

SMILES:

Clc1ccc(cc1)-c1oc(C)c(c1)C(=O)C

InChI:

InChI=1/C13H11ClO2/c1-8(15)12-7-13(16-9(12)2)10-3-5-11(14)6-4-10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0724 kcal/mol

Physical Properties
Molecular Weight: 234.682 g/mol	logS: -4.73866	SlogP: 4.11102	Reactive groups: 0

Topological Properties
Globularity: 0.0118751	Sterimol/B1: 2.35499	Sterimol/B2: 2.37682	Sterimol/B3: 2.51211
Sterimol/B4: 6.56692	Sterimol/L: 14.276

Surface and Volume Properties
Accessible surface: 447.11	Positive charged surface: 205.782	Negative charged surface: 241.328	Volume: 220.375
Hydrophobic surface: 406.927	Hydrophilic surface: 40.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.