MMsINC Database Search


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MMsINC code: MMs01475183

Type: Neutral
Formula: C₁₅H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C15H20N2O7/c1-9(2)7-16-14(18)8-24-15(19)10-5-12(22-3)13(23-4)6-11(10)17(20)21/h5-6,9H,7-8H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.192 kcal/mol

Physical Properties
Molecular Weight: 340.332 g/mol	logS: -3.56092	SlogP: 1.541	Reactive groups: 0

Topological Properties
Globularity: 0.0313155	Sterimol/B1: 3.14305	Sterimol/B2: 3.85843	Sterimol/B3: 4.26081
Sterimol/B4: 7.27892	Sterimol/L: 19.2011

Surface and Volume Properties
Accessible surface: 611.171	Positive charged surface: 420.896	Negative charged surface: 190.275	Volume: 305.375
Hydrophobic surface: 409.551	Hydrophilic surface: 201.62

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.