MMsINC Database Search


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MMsINC code: MMs02275071

Type: Neutral
Formula: C₂₃H₂₄NO₄+

SMILES:

O(CC)c1cc2c(cc1OC)c1c([n+](c2)C)c2cc(OC)c(OC)cc2cc1

InChI:

InChI=1/C23H24NO4/c1-6-28-22-10-15-13-24(2)23-16(17(15)11-21(22)27-5)8-7-14-9-19(25-3)20(26-4)12-18(14)23/h7-13H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.834 kcal/mol

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -6.12753	SlogP: 4.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0280114	Sterimol/B1: 3.00888	Sterimol/B2: 3.83386	Sterimol/B3: 3.88685
Sterimol/B4: 7.53033	Sterimol/L: 18.807

Surface and Volume Properties
Accessible surface: 642.722	Positive charged surface: 502.087	Negative charged surface: 119.594	Volume: 369.375
Hydrophobic surface: 554.104	Hydrophilic surface: 88.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.