MMsINC Database Search


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MMsINC code: MMs02228094

Type: Neutral
Formula: C₂₁H₂₀NO₄+

SMILES:

O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(c1c(c3)c(OC)c(OC)cc1)C

InChI:

InChI=1/C21H20NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-10H,6-7,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.486 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -4.66962	SlogP: 3.67109	Reactive groups: 0

Topological Properties
Globularity: 0.0514132	Sterimol/B1: 2.22911	Sterimol/B2: 2.98042	Sterimol/B3: 4.31584
Sterimol/B4: 7.27757	Sterimol/L: 17.5292

Surface and Volume Properties
Accessible surface: 576.054	Positive charged surface: 441.037	Negative charged surface: 123.948	Volume: 328.75
Hydrophobic surface: 485.797	Hydrophilic surface: 90.257

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.