MMsINC Database Search


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MMsINC code: MMs00591194

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(OCC(Oc2ccc(cc2)C)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2317 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.78397	SlogP: 3.63282	Reactive groups: 0

Topological Properties
Globularity: 0.03338	Sterimol/B1: 2.94416	Sterimol/B2: 3.14874	Sterimol/B3: 3.38872
Sterimol/B4: 4.12998	Sterimol/L: 18.5305

Surface and Volume Properties
Accessible surface: 519.935	Positive charged surface: 264.014	Negative charged surface: 255.921	Volume: 255.375
Hydrophobic surface: 474.477	Hydrophilic surface: 45.458

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.