MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02354491

Type: Ionized
Formula: C₂₂H₂₈NO₅+

SMILES:

O(C)C1=CC23c4c(cc(OC)c(OC)c4OC)CCC([NH+](CC2)C)C3=CC1=O

InChI:

InChI=1/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/p+1/t15-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.272 kcal/mol

Physical Properties
Molecular Weight: 386.468 g/mol	logS: -3.51775	SlogP: 1.22277	Reactive groups: 1

Topological Properties
Globularity: 0.359811	Sterimol/B1: 3.53028	Sterimol/B2: 3.71576	Sterimol/B3: 6.60382
Sterimol/B4: 9.32638	Sterimol/L: 13.2093

Surface and Volume Properties
Accessible surface: 604.612	Positive charged surface: 514.867	Negative charged surface: 89.7447	Volume: 375.5
Hydrophobic surface: 504.015	Hydrophilic surface: 100.597

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02354490
NCID-ZINC01731692