MMsINC Database Search


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MMsINC code: MMs00746009

Type: Neutral
Formula: C₁₇H₁₇IO₄

SMILES:

Ic1ccc(OCCCOc2ccc(cc2OC)C=O)cc1

InChI:

InChI=1/C17H17IO4/c1-20-17-11-13(12-19)3-8-16(17)22-10-2-9-21-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8332 kcal/mol

Physical Properties
Molecular Weight: 412.223 g/mol	logS: -4.52976	SlogP: 3.9602	Reactive groups: 1

Topological Properties
Globularity: 0.00722183	Sterimol/B1: 2.37671	Sterimol/B2: 2.37756	Sterimol/B3: 2.5692
Sterimol/B4: 7.82591	Sterimol/L: 20.0713

Surface and Volume Properties
Accessible surface: 624.865	Positive charged surface: 362.393	Negative charged surface: 262.472	Volume: 315.5
Hydrophobic surface: 543.493	Hydrophilic surface: 81.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.