MMsINC Database Search


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MMsINC code: MMs02211251

Type: Neutral
Formula: C₁₄H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C14H22N2O4/c1-10-7-12(5-6-13(10)16(18)19)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9974 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.93199	SlogP: 2.03102	Reactive groups: 0

Topological Properties
Globularity: 0.0397221	Sterimol/B1: 2.47672	Sterimol/B2: 3.56835	Sterimol/B3: 3.67519
Sterimol/B4: 5.6823	Sterimol/L: 17.4363

Surface and Volume Properties
Accessible surface: 546.071	Positive charged surface: 326.082	Negative charged surface: 219.989	Volume: 276.375
Hydrophobic surface: 356.459	Hydrophilic surface: 189.612

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02211252
NANOSIN-ZINC04747466