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MMsINC code: MMs00767443

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H23NO4/c1-15(2,3)16-9-12(17)10-20-13-7-5-11(6-8-13)14(18)19-4/h5-8,12,16-17H,9-10H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.077 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -2.33863	SlogP: 0.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0303944	Sterimol/B1: 2.28295	Sterimol/B2: 2.88566	Sterimol/B3: 4.91219
Sterimol/B4: 5.47849	Sterimol/L: 18.793

Surface and Volume Properties
Accessible surface: 570.977	Positive charged surface: 421.541	Negative charged surface: 149.436	Volume: 291.625
Hydrophobic surface: 433.02	Hydrophilic surface: 137.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00767442
CHEMBRIDGE-ZINC04279619