MMsINC Database Search


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MMsINC code: MMs00482967

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)C(O)=O

InChI:

InChI=1/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0441 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -4.66635	SlogP: 3.50447	Reactive groups: 0

Topological Properties
Globularity: 0.104696	Sterimol/B1: 2.63807	Sterimol/B2: 4.31061	Sterimol/B3: 4.79886
Sterimol/B4: 7.40301	Sterimol/L: 14.6144

Surface and Volume Properties
Accessible surface: 604.51	Positive charged surface: 391.594	Negative charged surface: 212.916	Volume: 328
Hydrophobic surface: 384.017	Hydrophilic surface: 220.493

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

MMs00482968
BACHEM-ZINC02389705