MMsINC Database Search


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MMsINC code: MMs02356633

Type: Neutral
Formula: C₁₅H₂₁ClO₃

SMILES:

ClC(C(O)C(OCCCCC)=O)(C)c1ccccc1

InChI:

InChI=1/C15H21ClO3/c1-3-4-8-11-19-14(18)13(17)15(2,16)12-9-6-5-7-10-12/h5-7,9-10,13,17H,3-4,8,11H2,1-2H3/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2867 kcal/mol

Physical Properties
Molecular Weight: 284.783 g/mol	logS: -4.21598	SlogP: 3.5464	Reactive groups: 1

Topological Properties
Globularity: 0.0480801	Sterimol/B1: 3.17195	Sterimol/B2: 3.99232	Sterimol/B3: 4.03198
Sterimol/B4: 4.08358	Sterimol/L: 17.8616

Surface and Volume Properties
Accessible surface: 533.11	Positive charged surface: 330.615	Negative charged surface: 202.496	Volume: 279
Hydrophobic surface: 394.406	Hydrophilic surface: 138.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.