MMsINC Database Search


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MMsINC code: MMs02996915

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(C(CC)c1cc([N+](=O)[O-])c(O)cc1)CC

InChI:

InChI=1/C18H20N2O6/c1-3-13(11-5-7-17(21)15(9-11)19(23)24)14(4-2)12-6-8-18(22)16(10-12)20(25)26/h5-10,13-14,21-22H,3-4H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.098 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -6.79362	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.170213	Sterimol/B1: 2.34507	Sterimol/B2: 4.40484	Sterimol/B3: 4.76653
Sterimol/B4: 8.4563	Sterimol/L: 16.2769

Surface and Volume Properties
Accessible surface: 580.649	Positive charged surface: 305.771	Negative charged surface: 274.878	Volume: 322.75
Hydrophobic surface: 299.32	Hydrophilic surface: 281.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.