MMsINC Database Search


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MMsINC code: MMs02321472

Type: Neutral
Formula: C₁₇H₁₁ClO₃

SMILES:

Clc1ccccc1C(O)C1=CC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H11ClO3/c18-14-8-4-3-7-12(14)17(21)13-9-15(19)10-5-1-2-6-11(10)16(13)20/h1-9,17,21H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3348 kcal/mol

Physical Properties
Molecular Weight: 298.725 g/mol	logS: -4.9586	SlogP: 3.4745	Reactive groups: 1

Topological Properties
Globularity: 0.145077	Sterimol/B1: 3.18947	Sterimol/B2: 3.58948	Sterimol/B3: 5.15124
Sterimol/B4: 5.39262	Sterimol/L: 13.3386

Surface and Volume Properties
Accessible surface: 479.648	Positive charged surface: 218.804	Negative charged surface: 260.844	Volume: 263.125
Hydrophobic surface: 383.482	Hydrophilic surface: 96.166

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