MMsINC Database Search


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MMsINC code: MMs02329061

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(C(=O)c1ccccc1)C1CC2NC(CC2)C1C(O)=O

InChI:

InChI=1/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2604 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.18886	SlogP: 1.4371	Reactive groups: 0

Topological Properties
Globularity: 0.238866	Sterimol/B1: 3.58469	Sterimol/B2: 3.8299	Sterimol/B3: 4.64421
Sterimol/B4: 5.63753	Sterimol/L: 12.6251

Surface and Volume Properties
Accessible surface: 468.489	Positive charged surface: 295.485	Negative charged surface: 173.004	Volume: 254.5
Hydrophobic surface: 331.739	Hydrophilic surface: 136.75

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

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.