MMsINC Database Search


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MMsINC code: MMs01746622

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1cc2C=C(c3cc4OCCOc4cc3)C(Oc2cc1)=O

InChI:

InChI=1/C17H11ClO4/c18-12-2-4-14-11(7-12)8-13(17(19)22-14)10-1-3-15-16(9-10)21-6-5-20-15/h1-4,7-9H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8302 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.53238	SlogP: 3.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0641162	Sterimol/B1: 2.21879	Sterimol/B2: 2.70527	Sterimol/B3: 5.01657
Sterimol/B4: 5.32275	Sterimol/L: 16.6558

Surface and Volume Properties
Accessible surface: 514.951	Positive charged surface: 281.441	Negative charged surface: 233.511	Volume: 271.625
Hydrophobic surface: 440.146	Hydrophilic surface: 74.805

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.