MMsINC Database Search


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MMsINC code: MMs03402778

Type: Neutral
Formula: C₁₈H₁₇O₄+

SMILES:

[O+](CC)=C1C=C(Oc2c1ccc(OC)c2)c1ccc(O)cc1

InChI:

InChI=1/C18H16O4/c1-3-21-17-11-16(12-4-6-13(19)7-5-12)22-18-10-14(20-2)8-9-15(17)18/h4-11H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6276 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.83779	SlogP: 3.5726	Reactive groups: 0

Topological Properties
Globularity: 0.010716	Sterimol/B1: 2.18305	Sterimol/B2: 2.39138	Sterimol/B3: 2.40242
Sterimol/B4: 10.1	Sterimol/L: 16.1807

Surface and Volume Properties
Accessible surface: 556.109	Positive charged surface: 376.322	Negative charged surface: 179.787	Volume: 289.5
Hydrophobic surface: 455.241	Hydrophilic surface: 100.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.