MMsINC Database Search


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MMsINC code: MMs02409835

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)C)CCC/C(/[N+](=O)[O-])=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H20N2O4/c1-12(18)21-10-4-5-15(17(19)20)11-13-6-8-14(9-7-13)16(2)3/h6-9,11H,4-5,10H2,1-3H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2926 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.11715	SlogP: 2.7135	Reactive groups: 1

Topological Properties
Globularity: 0.0520846	Sterimol/B1: 2.39156	Sterimol/B2: 2.44632	Sterimol/B3: 3.60063
Sterimol/B4: 10.0034	Sterimol/L: 14.6402

Surface and Volume Properties
Accessible surface: 548.482	Positive charged surface: 345.567	Negative charged surface: 202.915	Volume: 284.375
Hydrophobic surface: 425.942	Hydrophilic surface: 122.54

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.