MMsINC Database Search


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MMsINC code: MMs02035976

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

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

InChI:

InChI=1/C18H26N2O5/c1-3-5-6-11-19-15(17(22)23)12-16(21)20-14-9-7-13(8-10-14)18(24)25-4-2/h7-10,15,19H,3-6,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3618 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -3.50003	SlogP: 2.4249	Reactive groups: 0

Topological Properties
Globularity: 0.0596907	Sterimol/B1: 2.24733	Sterimol/B2: 3.71391	Sterimol/B3: 4.01184
Sterimol/B4: 10.4778	Sterimol/L: 17.627

Surface and Volume Properties
Accessible surface: 678.597	Positive charged surface: 475.819	Negative charged surface: 202.778	Volume: 344.375
Hydrophobic surface: 464.826	Hydrophilic surface: 213.771

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.