MMsINC Database Search


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MMsINC code: MMs02791956

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1cc(ccc1)-c1ccccc1C(OC)=O

InChI:

InChI=1/C14H11ClO2/c1-17-14(16)13-8-3-2-7-12(13)10-5-4-6-11(15)9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.966 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.92728	SlogP: 3.7936	Reactive groups: 0

Topological Properties
Globularity: 0.121416	Sterimol/B1: 2.12472	Sterimol/B2: 2.80991	Sterimol/B3: 4.58032
Sterimol/B4: 8.95068	Sterimol/L: 11.7777

Surface and Volume Properties
Accessible surface: 451.444	Positive charged surface: 251.763	Negative charged surface: 197.5	Volume: 230.625
Hydrophobic surface: 432.91	Hydrophilic surface: 18.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.