MMsINC Database Search


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MMsINC code: MMs03034436

Type: Neutral
Formula: C₂₀H₂₀NO₅+

SMILES:

O(C)c1c(O)c-2c(cc1OC)CC[n+]1c-2cc2c(c1)c(OC)c(O)cc2

InChI:

InChI=1/C20H19NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.66 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -3.88053	SlogP: 3.05377	Reactive groups: 0

Topological Properties
Globularity: 0.0288752	Sterimol/B1: 2.79102	Sterimol/B2: 3.32291	Sterimol/B3: 3.35551
Sterimol/B4: 6.79506	Sterimol/L: 16.7364

Surface and Volume Properties
Accessible surface: 595.719	Positive charged surface: 463.161	Negative charged surface: 117.038	Volume: 330.25
Hydrophobic surface: 477.402	Hydrophilic surface: 118.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.