MMsINC Database Search


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MMsINC code: MMs02354956

Type: Neutral
Formula: C₁₆H₂₃ClO₃

SMILES:

Clc1cc(C)c(OC(CCCCC)C(OCC)=O)cc1

InChI:

InChI=1/C16H23ClO3/c1-4-6-7-8-15(16(18)19-5-2)20-14-10-9-13(17)11-12(14)3/h9-11,15H,4-8H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3076 kcal/mol

Physical Properties
Molecular Weight: 298.81 g/mol	logS: -5.14004	SlogP: 4.53922	Reactive groups: 0

Topological Properties
Globularity: 0.120775	Sterimol/B1: 3.56682	Sterimol/B2: 4.39673	Sterimol/B3: 5.65438
Sterimol/B4: 7.66466	Sterimol/L: 15.0316

Surface and Volume Properties
Accessible surface: 595.257	Positive charged surface: 373.256	Negative charged surface: 222.001	Volume: 300.5
Hydrophobic surface: 522.607	Hydrophilic surface: 72.65

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.