MMsINC Database Search


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MMsINC code: MMs00482078

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(C)(C)C

InChI:

InChI=1/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3676 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.44402	SlogP: 3.3957	Reactive groups: 0

Topological Properties
Globularity: 0.0748264	Sterimol/B1: 2.27687	Sterimol/B2: 3.79698	Sterimol/B3: 4.95372
Sterimol/B4: 6.55777	Sterimol/L: 16.9405

Surface and Volume Properties
Accessible surface: 592.035	Positive charged surface: 400.409	Negative charged surface: 191.626	Volume: 305.875
Hydrophobic surface: 494.506	Hydrophilic surface: 97.529

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.