MMsINC Database Search


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MMsINC code: MMs02355404

Type: Ionized
Formula: C₂₄H₂₅NO₆

SMILES:

O(C)c1cc2c(cc1OC)cc-1[n+](CCc3cc(OC)c(OC)cc-13)c2CCC(=O)[O-]

InChI:

InChI=1/C24H25NO6/c1-28-20-10-14-7-8-25-18(5-6-24(26)27)17-13-23(31-4)21(29-2)11-15(17)9-19(25)16(14)12-22(20)30-3/h9-13H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.3 kcal/mol

Physical Properties
Molecular Weight: 423.465 g/mol	logS: -4.98097	SlogP: 2.33364	Reactive groups: 0

Topological Properties
Globularity: 0.033113	Sterimol/B1: 2.21802	Sterimol/B2: 2.41724	Sterimol/B3: 4.03128
Sterimol/B4: 11.8365	Sterimol/L: 18.5983

Surface and Volume Properties
Accessible surface: 695.739	Positive charged surface: 518.099	Negative charged surface: 162.935	Volume: 402.375
Hydrophobic surface: 565.047	Hydrophilic surface: 130.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02355403
NCID-ZINC01732791