MMsINC Database Search


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MMsINC code: MMs02091454

Type: Neutral
Formula: C₁₇H₁₃ClO₄

SMILES:

Clc1cc(ccc1)C1=COc2c(C1=O)c(OC)cc(OC)c2

InChI:

InChI=1/C17H13ClO4/c1-20-12-7-14(21-2)16-15(8-12)22-9-13(17(16)19)10-4-3-5-11(18)6-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.784 kcal/mol

Physical Properties
Molecular Weight: 316.74 g/mol	logS: -5.09433	SlogP: 3.9734	Reactive groups: 1

Topological Properties
Globularity: 0.0358343	Sterimol/B1: 2.05456	Sterimol/B2: 2.85136	Sterimol/B3: 4.03393
Sterimol/B4: 8.11136	Sterimol/L: 16.0317

Surface and Volume Properties
Accessible surface: 534.926	Positive charged surface: 317.811	Negative charged surface: 217.115	Volume: 281.25
Hydrophobic surface: 496.405	Hydrophilic surface: 38.521

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.