MMsINC Database Search


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MMsINC code: MMs02570195

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O=C1N(CCC(OC(C(=O)c2ccccc2)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H17NO5/c1-13(18(23)14-7-3-2-4-8-14)26-17(22)11-12-21-19(24)15-9-5-6-10-16(15)20(21)25/h2-10,13H,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5111 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -4.65128	SlogP: 2.4873	Reactive groups: 1

Topological Properties
Globularity: 0.036684	Sterimol/B1: 2.14235	Sterimol/B2: 3.12521	Sterimol/B3: 4.25059
Sterimol/B4: 6.29847	Sterimol/L: 20.2702

Surface and Volume Properties
Accessible surface: 619.525	Positive charged surface: 331.024	Negative charged surface: 288.501	Volume: 326.75
Hydrophobic surface: 459.434	Hydrophilic surface: 160.091

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