MMsINC Database Search


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MMsINC code: MMs01079358

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C25H23NO4/c27-25(20-9-5-2-6-10-20)21-13-16-24(23(17-21)26(28)29)30-22-14-11-19(12-15-22)18-7-3-1-4-8-18/h2,5-6,9-18H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.792 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -8.97861	SlogP: 6.6658	Reactive groups: 0

Topological Properties
Globularity: 0.0324197	Sterimol/B1: 2.60204	Sterimol/B2: 4.29491	Sterimol/B3: 4.59494
Sterimol/B4: 5.84592	Sterimol/L: 20.9648

Surface and Volume Properties
Accessible surface: 684.997	Positive charged surface: 392.225	Negative charged surface: 292.772	Volume: 385.75
Hydrophobic surface: 573.975	Hydrophilic surface: 111.022

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

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

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Ions/Tautomers related molecules: no related molecules available.