MMsINC Database Search


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MMsINC code: MMs03521094

Type: Neutral
Formula: C₁₆H₂₄NO₄+

SMILES:

OC(C(C(=O)CCc1ccccc1)C(O)=O)C[N+](C)(C)C

InChI:

InChI=1/C16H23NO4/c1-17(2,3)11-14(19)15(16(20)21)13(18)10-9-12-7-5-4-6-8-12/h4-8,14-15,19H,9-11H2,1-3H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1455 kcal/mol

Physical Properties
Molecular Weight: 294.371 g/mol	logS: -0.95047	SlogP: 0.95617	Reactive groups: 1

Topological Properties
Globularity: 0.0580486	Sterimol/B1: 2.20201	Sterimol/B2: 3.50889	Sterimol/B3: 3.54751
Sterimol/B4: 6.98737	Sterimol/L: 17.0523

Surface and Volume Properties
Accessible surface: 549.148	Positive charged surface: 402.793	Negative charged surface: 146.355	Volume: 294.5
Hydrophobic surface: 387.481	Hydrophilic surface: 161.667

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs03521095
PUBCHEM-ZINC06068154