MMsINC Database Search


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MMsINC code: MMs01383144

Type: Neutral
Formula: C₁₅H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NCCCC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C15H20N2O7/c1-4-5-6-16-14(18)9-24-15(19)10-7-12(22-2)13(23-3)8-11(10)17(20)21/h7-8H,4-6,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9301 kcal/mol

Physical Properties
Molecular Weight: 340.332 g/mol	logS: -3.87437	SlogP: 1.6851	Reactive groups: 0

Topological Properties
Globularity: 0.0281689	Sterimol/B1: 3.11682	Sterimol/B2: 3.87432	Sterimol/B3: 5.58594
Sterimol/B4: 5.9534	Sterimol/L: 20.4037

Surface and Volume Properties
Accessible surface: 621.103	Positive charged surface: 438.337	Negative charged surface: 182.767	Volume: 307.625
Hydrophobic surface: 428.521	Hydrophilic surface: 192.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.