MMsINC Database Search


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MMsINC code: MMs01885089

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C17H25NO4/c1-11(2)9-15(17(20)21)18-16(19)13-5-7-14(8-6-13)22-10-12(3)4/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6024 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.8674	SlogP: 2.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0713122	Sterimol/B1: 2.21028	Sterimol/B2: 3.77773	Sterimol/B3: 3.98027
Sterimol/B4: 7.33905	Sterimol/L: 16.6046

Surface and Volume Properties
Accessible surface: 601.844	Positive charged surface: 389.388	Negative charged surface: 212.456	Volume: 311.5
Hydrophobic surface: 401.777	Hydrophilic surface: 200.067

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01885090
IBS-ZINC04337132