MMsINC Database Search


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MMsINC code: MMs01972405

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(OC)c2)C=1C)=O

InChI:

InChI=1/C17H13ClO3/c1-10-14-8-7-13(20-2)9-15(14)21-17(19)16(10)11-3-5-12(18)6-4-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1781 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.66356	SlogP: 4.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0419451	Sterimol/B1: 2.20962	Sterimol/B2: 2.56394	Sterimol/B3: 3.72338
Sterimol/B4: 6.17956	Sterimol/L: 17.6614

Surface and Volume Properties
Accessible surface: 507.907	Positive charged surface: 266.582	Negative charged surface: 241.325	Volume: 274.375
Hydrophobic surface: 443.046	Hydrophilic surface: 64.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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.