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MMsINC code: MMs03493549

Type: Ionized
Formula: C₂₀H₂₄NO₅+

SMILES:

O(C)c1c(OC)c2c(cc1OC)CC1[NH+](C2)CCc2cc(O)c(O)cc12

InChI:

InChI=1/C20H23NO5/c1-24-18-8-12-6-15-13-9-17(23)16(22)7-11(13)4-5-21(15)10-14(12)19(25-2)20(18)26-3/h7-9,15,22-23H,4-6,10H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9859 kcal/mol

Physical Properties
Molecular Weight: 358.414 g/mol	logS: -2.79482	SlogP: 1.72384	Reactive groups: 0

Topological Properties
Globularity: 0.0529853	Sterimol/B1: 2.08934	Sterimol/B2: 3.27815	Sterimol/B3: 3.68483
Sterimol/B4: 8.78702	Sterimol/L: 16.8082

Surface and Volume Properties
Accessible surface: 600.181	Positive charged surface: 484.841	Negative charged surface: 115.339	Volume: 343.125
Hydrophobic surface: 480.941	Hydrophilic surface: 119.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03493548
PUBCHEM-ZINC06017692