MMsINC Database Search


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MMsINC code: MMs00608011

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1cc(cc(OC)c1OC(=O)c1ccc(cc1)C)C=O

InChI:

InChI=1/C16H13ClO4/c1-10-3-5-12(6-4-10)16(19)21-15-13(17)7-11(9-18)8-14(15)20-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6692 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.76364	SlogP: 3.68872	Reactive groups: 1

Topological Properties
Globularity: 0.0585203	Sterimol/B1: 3.42289	Sterimol/B2: 4.04989	Sterimol/B3: 5.258
Sterimol/B4: 5.34959	Sterimol/L: 16.2231

Surface and Volume Properties
Accessible surface: 538.965	Positive charged surface: 301.817	Negative charged surface: 237.148	Volume: 274.5
Hydrophobic surface: 447.544	Hydrophilic surface: 91.421

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.