MMsINC Database Search


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MMsINC code: MMs02264831

Type: Neutral
Formula: C₂₁H₁₈NO₄+

SMILES:

O1c2c(OC1)cc1c(c3[n+](cc1)c(c1cc(OC)c(OC)cc1c3)C)c2

InChI:

InChI=1/C21H18NO4/c1-12-15-9-19(24-3)18(23-2)8-14(15)6-17-16-10-21-20(25-11-26-21)7-13(16)4-5-22(12)17/h4-10H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.688 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -5.55507	SlogP: 3.78602	Reactive groups: 0

Topological Properties
Globularity: 0.0101792	Sterimol/B1: 2.12225	Sterimol/B2: 2.5005	Sterimol/B3: 2.76598
Sterimol/B4: 9.35834	Sterimol/L: 17.2126

Surface and Volume Properties
Accessible surface: 574.521	Positive charged surface: 406.398	Negative charged surface: 146.981	Volume: 322.75
Hydrophobic surface: 477.026	Hydrophilic surface: 97.495

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