MMsINC Database Search


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MMsINC code: MMs00632829

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1ccccc1OCC(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C16H13ClO4/c1-11(18)12-6-8-13(9-7-12)21-16(19)10-20-15-5-3-2-4-14(15)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2661 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.62232	SlogP: 3.527	Reactive groups: 0

Topological Properties
Globularity: 0.0360795	Sterimol/B1: 2.64671	Sterimol/B2: 3.55233	Sterimol/B3: 4.22476
Sterimol/B4: 4.75491	Sterimol/L: 18.5852

Surface and Volume Properties
Accessible surface: 544.992	Positive charged surface: 273.589	Negative charged surface: 271.404	Volume: 275
Hydrophobic surface: 463.927	Hydrophilic surface: 81.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.