MMsINC Database Search


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MMsINC code: MMs02355401

Type: Neutral
Formula: C₂₄H₂₄NO₆+

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2CCC(O)=O

InChI:

InChI=1/C24H23NO6/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/h7-13H,5-6H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.821 kcal/mol

Physical Properties
Molecular Weight: 422.457 g/mol	logS: -5.45305	SlogP: 3.78327	Reactive groups: 0

Topological Properties
Globularity: 0.0272297	Sterimol/B1: 2.72344	Sterimol/B2: 3.5887	Sterimol/B3: 5.84624
Sterimol/B4: 8.65879	Sterimol/L: 18.1666

Surface and Volume Properties
Accessible surface: 697.39	Positive charged surface: 509.823	Negative charged surface: 164.523	Volume: 392.875
Hydrophobic surface: 546.037	Hydrophilic surface: 151.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02355402
NCID-ZINC01732790