MMsINC Database Search


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MMsINC code: MMs01439910

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(C)c1ccc(cc1COC(=O)CN1C(=O)c2c(cccc2)C1=O)C(=O)C

InChI:

InChI=1/C20H17NO6/c1-12(22)13-7-8-17(26-2)14(9-13)11-27-18(23)10-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4253 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.47345	SlogP: 2.5036	Reactive groups: 1

Topological Properties
Globularity: 0.0380756	Sterimol/B1: 2.43568	Sterimol/B2: 3.99631	Sterimol/B3: 3.99839
Sterimol/B4: 9.18277	Sterimol/L: 18.3228

Surface and Volume Properties
Accessible surface: 638.701	Positive charged surface: 385.07	Negative charged surface: 253.631	Volume: 334
Hydrophobic surface: 475.874	Hydrophilic surface: 162.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.