MMsINC Database Search


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MMsINC code: MMs03617213

Type: Neutral
Formula: C₁₈H₂₂N₂O₇

SMILES:

O(CC(=O)NC(CC(C)C)C(OC)=O)C(=O)\C=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H22N2O7/c1-12(2)10-15(18(23)26-3)19-16(21)11-27-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-9,12,15H,10-11H2,1-3H3,(H,19,21)/b9-6-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.012 kcal/mol

Physical Properties
Molecular Weight: 378.381 g/mol	logS: -5.20282	SlogP: 1.8551	Reactive groups: 0

Topological Properties
Globularity: 0.066625	Sterimol/B1: 2.05147	Sterimol/B2: 3.80391	Sterimol/B3: 5.90233
Sterimol/B4: 7.38728	Sterimol/L: 17.8819

Surface and Volume Properties
Accessible surface: 673.281	Positive charged surface: 405.303	Negative charged surface: 267.978	Volume: 347.875
Hydrophobic surface: 457.39	Hydrophilic surface: 215.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.