MMsINC Database Search


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MMsINC code: MMs03911698

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[N+]([O-])(C(C1)CC2)C

InChI:

InChI=1/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.635 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -2.83604	SlogP: 1.9435	Reactive groups: 0

Topological Properties
Globularity: 0.113162	Sterimol/B1: 3.28825	Sterimol/B2: 3.72081	Sterimol/B3: 4.39024
Sterimol/B4: 5.7391	Sterimol/L: 15.3043

Surface and Volume Properties
Accessible surface: 537.08	Positive charged surface: 372.061	Negative charged surface: 165.019	Volume: 295.875
Hydrophobic surface: 444.802	Hydrophilic surface: 92.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.