MMsINC Database Search


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MMsINC code: MMs02091348

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1cc2c(OC(=O)C(c3ccc(O)cc3)=C2C)cc1

InChI:

InChI=1/C16H11ClO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7796 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.25123	SlogP: 3.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0544139	Sterimol/B1: 2.29251	Sterimol/B2: 2.49389	Sterimol/B3: 3.7534
Sterimol/B4: 6.15823	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 484.933	Positive charged surface: 224.361	Negative charged surface: 260.572	Volume: 255
Hydrophobic surface: 380.45	Hydrophilic surface: 104.483

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.