MMsINC Database Search


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MMsINC code: MMs03493758

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

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

InChI:

InChI=1/C20H19NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/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)=130.751 kcal/mol

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

Topological Properties
Globularity: 0.0162913	Sterimol/B1: 2.11696	Sterimol/B2: 2.6726	Sterimol/B3: 3.24938
Sterimol/B4: 8.26579	Sterimol/L: 17.9768

Surface and Volume Properties
Accessible surface: 591.615	Positive charged surface: 461.96	Negative charged surface: 112.591	Volume: 322.5
Hydrophobic surface: 488.888	Hydrophilic surface: 102.727

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.