MMsINC Database Search


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MMsINC code: MMs00077365

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C(=O)C=1C(NC(=O)NC=1C)c1ccc(O)cc1)C1CCCC1

InChI:

InChI=1/C17H20N2O4/c1-10-14(16(21)23-13-4-2-3-5-13)15(19-17(22)18-10)11-6-8-12(20)9-7-11/h6-9,13,15,20H,2-5H2,1H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4737 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.11153	SlogP: 2.6014	Reactive groups: 0

Topological Properties
Globularity: 0.132338	Sterimol/B1: 2.31383	Sterimol/B2: 2.50189	Sterimol/B3: 4.73478
Sterimol/B4: 10.098	Sterimol/L: 13.6026

Surface and Volume Properties
Accessible surface: 534.163	Positive charged surface: 357.689	Negative charged surface: 176.474	Volume: 294.875
Hydrophobic surface: 370.849	Hydrophilic surface: 163.314

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: no related molecules available.