MMsINC Database Search


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MMsINC code: MMs02711789

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccccc1COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H13ClO3/c1-18-15(17)11-6-8-13(9-7-11)19-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2001 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.31918	SlogP: 3.972	Reactive groups: 0

Topological Properties
Globularity: 0.00541849	Sterimol/B1: 2.3755	Sterimol/B2: 2.37556	Sterimol/B3: 4.23711
Sterimol/B4: 5.01409	Sterimol/L: 17.0936

Surface and Volume Properties
Accessible surface: 510.587	Positive charged surface: 283.387	Negative charged surface: 227.2	Volume: 255.375
Hydrophobic surface: 464.376	Hydrophilic surface: 46.211

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.