MMsINC Database Search


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MMsINC code: MMs02222944

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1c2c(C(=O)C3C(CC=CC3)C2=O)c(O)cc1

InChI:

InChI=1/C14H11ClO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-2,5-8,16H,3-4H2/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4966 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -2.44734	SlogP: 3.007	Reactive groups: 0

Topological Properties
Globularity: 0.0377727	Sterimol/B1: 2.87063	Sterimol/B2: 3.04521	Sterimol/B3: 3.90136
Sterimol/B4: 5.79108	Sterimol/L: 12.3893

Surface and Volume Properties
Accessible surface: 424.866	Positive charged surface: 240.734	Negative charged surface: 184.132	Volume: 226.625
Hydrophobic surface: 303.696	Hydrophilic surface: 121.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.