MMsINC Database Search


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MMsINC code: MMs03223416

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])CC(NC(=O)CC)C(OCC)=O

InChI:

InChI=1/C15H20N2O6/c1-4-14(18)16-11(15(19)23-5-2)8-10-6-7-13(22-3)12(9-10)17(20)21/h6-7,9,11H,4-5,8H2,1-3H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0959 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -3.3776	SlogP: 1.60377	Reactive groups: 0

Topological Properties
Globularity: 0.049021	Sterimol/B1: 2.44829	Sterimol/B2: 2.69295	Sterimol/B3: 3.47646
Sterimol/B4: 10.8897	Sterimol/L: 16.4168

Surface and Volume Properties
Accessible surface: 580.362	Positive charged surface: 386.798	Negative charged surface: 193.564	Volume: 299.25
Hydrophobic surface: 398.636	Hydrophilic surface: 181.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.