MMsINC Database Search


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MMsINC code: MMs02433143

Type: Neutral
Formula: C₂₀H₂₀NO₃+

SMILES:

O(CC)c1cc2c([n+](C)c(cc2)\C=C/c2cc(O)c(O)cc2)cc1

InChI:

InChI=1/C20H19NO3/c1-3-24-17-9-10-18-15(13-17)6-8-16(21(18)2)7-4-14-5-11-19(22)20(23)12-14/h4-13,23H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.089 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -3.89693	SlogP: 4.0038	Reactive groups: 0

Topological Properties
Globularity: 0.127525	Sterimol/B1: 3.67893	Sterimol/B2: 4.21689	Sterimol/B3: 4.34609
Sterimol/B4: 6.11621	Sterimol/L: 14.9318

Surface and Volume Properties
Accessible surface: 557.502	Positive charged surface: 373.395	Negative charged surface: 181.237	Volume: 314.375
Hydrophobic surface: 406.853	Hydrophilic surface: 150.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.