MMsINC Database Search


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MMsINC code: MMs03033181

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

O(C)c1cc2c(cc1OC)c[n+]1c(-c3cc(OC)c(O)cc3CC1)c2

InChI:

InChI=1/C20H19NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h6-11H,4-5H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.856 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.24248	SlogP: 3.34817	Reactive groups: 0

Topological Properties
Globularity: 0.0186644	Sterimol/B1: 2.2269	Sterimol/B2: 2.74985	Sterimol/B3: 3.19252
Sterimol/B4: 8.92495	Sterimol/L: 16.668

Surface and Volume Properties
Accessible surface: 587.408	Positive charged surface: 461.632	Negative charged surface: 111.254	Volume: 321.875
Hydrophobic surface: 482.534	Hydrophilic surface: 104.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.