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NCID-ZINC05941825

MMsINC code: MMs02512660

Type: Ionized
Formula: C₂₈H₃₆NO₄+

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC[NH+](CC1)CCCC(=O)c1ccccc1

InChI:

InChI=1/C28H35NO4/c30-26(22-10-3-1-4-11-22)16-9-19-29-20-17-25(18-21-29)33-27(31)28(32,24-14-7-8-15-24)23-12-5-2-6-13-23/h1-6,10-13,24-25,32H,7-9,14-21H2/p+1/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7674 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 450.599 g/mol	logS: -5.83204	SlogP: 3.6295	Reactive groups: 0

Topological Properties
Globularity: 0.0279854	Sterimol/B1: 3.7234	Sterimol/B2: 3.80375	Sterimol/B3: 5.90689
Sterimol/B4: 6.29471	Sterimol/L: 23.0603

Surface and Volume Properties
Accessible surface: 798.415	Positive charged surface: 550.01	Negative charged surface: 248.405	Volume: 463.875
Hydrophobic surface: 709.217	Hydrophilic surface: 89.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Parent related molecule:

MMs02512659
NCID-ZINC05941825