MMsINC Database Search


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MMsINC code: MMs00077344

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C(=O)C=1C(NC(=O)NC=1C)c1cc(O)ccc1)C1CCCC1

InChI:

InChI=1/C17H20N2O4/c1-10-14(16(21)23-13-7-2-3-8-13)15(19-17(22)18-10)11-5-4-6-12(20)9-11/h4-6,9,13,15,20H,2-3,7-8H2,1H3,(H2,18,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6446 kcal/mol

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

Topological Properties
Globularity: 0.142375	Sterimol/B1: 2.35724	Sterimol/B2: 2.49245	Sterimol/B3: 4.51573
Sterimol/B4: 8.82633	Sterimol/L: 13.6043

Surface and Volume Properties
Accessible surface: 526.281	Positive charged surface: 351.638	Negative charged surface: 174.643	Volume: 296.375
Hydrophobic surface: 373.736	Hydrophilic surface: 152.545

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.