MMsINC Database Search


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MMsINC code: MMs02291370

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O=C1N(CC(=O)c2ccc(cc2)CCC(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H17NO5/c1-26-18(23)11-8-13-6-9-14(10-7-13)17(22)12-21-19(24)15-4-2-3-5-16(15)20(21)25/h2-7,9-10H,8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9155 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -4.3591	SlogP: 2.27107	Reactive groups: 1

Topological Properties
Globularity: 0.0310154	Sterimol/B1: 3.21862	Sterimol/B2: 3.41336	Sterimol/B3: 3.93388
Sterimol/B4: 5.04161	Sterimol/L: 21.3109

Surface and Volume Properties
Accessible surface: 621.505	Positive charged surface: 371.275	Negative charged surface: 250.23	Volume: 325.375
Hydrophobic surface: 467.453	Hydrophilic surface: 154.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.