MMsINC Database Search


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MMsINC code: MMs02357239

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C15H19NO6/c1-4-21-14(17)13(15(18)22-5-2)10(3)11-6-8-12(9-7-11)16(19)20/h6-10,13H,4-5H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1462 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -3.9526	SlogP: 2.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0981835	Sterimol/B1: 3.25336	Sterimol/B2: 4.28023	Sterimol/B3: 4.39322
Sterimol/B4: 7.02687	Sterimol/L: 16.0151

Surface and Volume Properties
Accessible surface: 555.261	Positive charged surface: 335.598	Negative charged surface: 219.662	Volume: 286.625
Hydrophobic surface: 369.108	Hydrophilic surface: 186.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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.