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MMsINC code: MMs01782084

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C17H25NO4/c1-4-5-10-22-14-8-6-13(7-9-14)16(19)18-15(17(20)21)11-12(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6812 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -4.18085	SlogP: 3.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0565819	Sterimol/B1: 3.61671	Sterimol/B2: 3.99624	Sterimol/B3: 4.32937
Sterimol/B4: 5.7434	Sterimol/L: 17.6494

Surface and Volume Properties
Accessible surface: 610.308	Positive charged surface: 401.02	Negative charged surface: 209.288	Volume: 312.625
Hydrophobic surface: 426.589	Hydrophilic surface: 183.719

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

MMs01782085
IBS-ZINC02090437