MMsINC Database Search


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MMsINC code: MMs02103271

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C14H17NO6/c1-4-9-14(12(16)20-2,13(17)21-3)10-5-7-11(8-6-10)15(18)19/h5-8H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0765 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -4.13325	SlogP: 1.9787	Reactive groups: 0

Topological Properties
Globularity: 0.295682	Sterimol/B1: 2.27656	Sterimol/B2: 3.73516	Sterimol/B3: 5.819
Sterimol/B4: 8.09237	Sterimol/L: 13.5949

Surface and Volume Properties
Accessible surface: 514.951	Positive charged surface: 328.871	Negative charged surface: 186.08	Volume: 267
Hydrophobic surface: 372.23	Hydrophilic surface: 142.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.