MMsINC Database Search


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MMsINC code: MMs02254670

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

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

InChI:

InChI=1/C18H26N2O5/c1-13(2)10-15(17(22)24-4)19-16(21)11-20(3)18(23)25-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1039 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -3.642	SlogP: 2.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0863948	Sterimol/B1: 2.53473	Sterimol/B2: 3.99116	Sterimol/B3: 4.7183
Sterimol/B4: 8.60363	Sterimol/L: 18.0268

Surface and Volume Properties
Accessible surface: 673.317	Positive charged surface: 482.827	Negative charged surface: 190.49	Volume: 348.5
Hydrophobic surface: 533.484	Hydrophilic surface: 139.833

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.