MMsINC Database Search


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MMsINC code: MMs02548643

Type: Neutral
Formula: C₁₄H₁₃ClO₂

SMILES:

Clc1cc(ccc1)C(O)c1cc(OC)ccc1

InChI:

InChI=1/C14H13ClO2/c1-17-13-7-3-5-11(9-13)14(16)10-4-2-6-12(15)8-10/h2-9,14,16H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.487 kcal/mol

Physical Properties
Molecular Weight: 248.709 g/mol	logS: -3.70847	SlogP: 3.5258	Reactive groups: 0

Topological Properties
Globularity: 0.137558	Sterimol/B1: 3.21105	Sterimol/B2: 3.70974	Sterimol/B3: 4.41508
Sterimol/B4: 5.40689	Sterimol/L: 13.1365

Surface and Volume Properties
Accessible surface: 458.547	Positive charged surface: 241.984	Negative charged surface: 216.563	Volume: 234.875
Hydrophobic surface: 409.51	Hydrophilic surface: 49.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.