MMsINC Database Search


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MMsINC code: MMs02091675

Type: Neutral
Formula: C₂₁H₁₃ClO₃

SMILES:

Clc1ccccc1C1=C(c2c(OC1=O)cc(O)cc2)c1ccccc1

InChI:

InChI=1/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.729 kcal/mol

Physical Properties
Molecular Weight: 348.785 g/mol	logS: -6.69832	SlogP: 4.74099	Reactive groups: 0

Topological Properties
Globularity: 0.123629	Sterimol/B1: 2.43097	Sterimol/B2: 3.33201	Sterimol/B3: 5.0283
Sterimol/B4: 8.93404	Sterimol/L: 14.8724

Surface and Volume Properties
Accessible surface: 539.129	Positive charged surface: 281.99	Negative charged surface: 257.139	Volume: 314.375
Hydrophobic surface: 435.794	Hydrophilic surface: 103.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.