MMsINC Database Search


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MMsINC code: MMs02330352

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O=C1Nc2c(cccc2)C(C1)CC(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H21NO5/c1-3-22-16(20)13(17(21)23-4-2)9-11-10-15(19)18-14-8-6-5-7-12(11)14/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2706 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.95633	SlogP: 2.2449	Reactive groups: 0

Topological Properties
Globularity: 0.110526	Sterimol/B1: 2.4248	Sterimol/B2: 3.18328	Sterimol/B3: 4.82644
Sterimol/B4: 7.95079	Sterimol/L: 15.2465

Surface and Volume Properties
Accessible surface: 571.461	Positive charged surface: 374.476	Negative charged surface: 196.985	Volume: 301.875
Hydrophobic surface: 407.879	Hydrophilic surface: 163.582

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.