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NCID-ZINC05554346

MMsINC code: MMs02475123

Type: Ionized
Formula: C₂₂H₂₈NO₆+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)Cc1ccc(OC)c(OC)c1CO)c2OC

InChI:

InChI=1/C22H27NO6/c1-23-8-7-14-10-18-21(29-12-28-18)22(27-4)19(14)16(23)9-13-5-6-17(25-2)20(26-3)15(13)11-24/h5-6,10,16,24H,7-9,11-12H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.097 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.467 g/mol	logS: -3.12244	SlogP: 1.64984	Reactive groups: 0

Topological Properties
Globularity: 0.12372	Sterimol/B1: 2.33334	Sterimol/B2: 3.54096	Sterimol/B3: 7.14671
Sterimol/B4: 7.33172	Sterimol/L: 16.8274

Surface and Volume Properties
Accessible surface: 647.805	Positive charged surface: 555.223	Negative charged surface: 92.582	Volume: 387.75
Hydrophobic surface: 522.333	Hydrophilic surface: 125.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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:

MMs02475122
NCID-ZINC05554346