MMsINC Database Search


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MMsINC code: MMs00977144

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C(=O)CC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)CC

InChI:

InChI=1/C18H25NO5/c1-5-23-16(21)12-15(20)14(11-13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6053 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.59958	SlogP: 2.64467	Reactive groups: 1

Topological Properties
Globularity: 0.0597313	Sterimol/B1: 3.11566	Sterimol/B2: 4.09091	Sterimol/B3: 4.99348
Sterimol/B4: 5.86013	Sterimol/L: 17.6182

Surface and Volume Properties
Accessible surface: 597.744	Positive charged surface: 402.897	Negative charged surface: 194.848	Volume: 329.875
Hydrophobic surface: 437.043	Hydrophilic surface: 160.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.