MMsINC Database Search


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MMsINC code: MMs02123154

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1cc(Oc2ccc(cc2)C(OCC)=O)ccc1

InChI:

InChI=1/C15H13ClO3/c1-2-18-15(17)11-6-8-13(9-7-11)19-14-5-3-4-12(16)10-14/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2067 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.61082	SlogP: 4.309	Reactive groups: 0

Topological Properties
Globularity: 0.0598788	Sterimol/B1: 2.50652	Sterimol/B2: 3.56098	Sterimol/B3: 4.03113
Sterimol/B4: 4.50907	Sterimol/L: 17.9389

Surface and Volume Properties
Accessible surface: 518.419	Positive charged surface: 275.734	Negative charged surface: 242.685	Volume: 255.375
Hydrophobic surface: 457.016	Hydrophilic surface: 61.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.