MMsINC Database Search


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MMsINC code: MMs02670004

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccccc1C(Oc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9644 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.70715	SlogP: 3.86762	Reactive groups: 0

Topological Properties
Globularity: 0.0712485	Sterimol/B1: 2.116	Sterimol/B2: 3.45979	Sterimol/B3: 3.83218
Sterimol/B4: 5.49656	Sterimol/L: 14.4585

Surface and Volume Properties
Accessible surface: 466.832	Positive charged surface: 233.868	Negative charged surface: 232.963	Volume: 227.5
Hydrophobic surface: 445.849	Hydrophilic surface: 20.983

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.