MMsINC Database Search


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MMsINC code: MMs00736887

Type: Neutral
Formula: C₁₅H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CCCC)cc1OCC

InChI:

InChI=1/C15H17ClO3/c1-3-5-6-10-7-15(17)19-13-9-14(18-4-2)12(16)8-11(10)13/h7-9H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4887 kcal/mol

Physical Properties
Molecular Weight: 280.751 g/mol	logS: -5.75894	SlogP: 4.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0470563	Sterimol/B1: 2.25116	Sterimol/B2: 3.2641	Sterimol/B3: 4.17346
Sterimol/B4: 7.947	Sterimol/L: 15.7547

Surface and Volume Properties
Accessible surface: 521.209	Positive charged surface: 308.743	Negative charged surface: 212.466	Volume: 266.5
Hydrophobic surface: 406.367	Hydrophilic surface: 114.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.