MMsINC Database Search


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MMsINC code: MMs02695917

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(OCC(Oc2ccccc2C)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4724 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.47052	SlogP: 3.63282	Reactive groups: 0

Topological Properties
Globularity: 0.0651852	Sterimol/B1: 2.30654	Sterimol/B2: 3.40224	Sterimol/B3: 4.18399
Sterimol/B4: 6.08886	Sterimol/L: 17.4539

Surface and Volume Properties
Accessible surface: 508.311	Positive charged surface: 250.443	Negative charged surface: 257.868	Volume: 255.75
Hydrophobic surface: 469.781	Hydrophilic surface: 38.53

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.