MMsINC Database Search


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MMsINC code: MMs02321756

Type: Neutral
Formula: C₁₃H₁₅ClO₃

SMILES:

Clc1ccccc1OCC(OC(=O)\C=C\C)C

InChI:

InChI=1/C13H15ClO3/c1-3-6-13(15)17-10(2)9-16-12-8-5-4-7-11(12)14/h3-8,10H,9H2,1-2H3/b6-3+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4981 kcal/mol

Physical Properties
Molecular Weight: 254.713 g/mol	logS: -3.73156	SlogP: 3.2266	Reactive groups: 0

Topological Properties
Globularity: 0.0830766	Sterimol/B1: 2.25211	Sterimol/B2: 3.47763	Sterimol/B3: 4.86686
Sterimol/B4: 6.17026	Sterimol/L: 16.1173

Surface and Volume Properties
Accessible surface: 506.192	Positive charged surface: 274.622	Negative charged surface: 231.571	Volume: 243.5
Hydrophobic surface: 435.173	Hydrophilic surface: 71.019

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

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Ions/Tautomers related molecules: no related molecules available.