MMsINC Database Search


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MMsINC code: MMs01114655

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O)c1cc(ccc1)C

InChI:

InChI=1/C20H19NO5/c1-13-5-3-6-15(11-13)26-20(24)14-7-8-16-17(12-14)19(23)21(18(16)22)9-4-10-25-2/h3,5-8,11-12H,4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1846 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.86712	SlogP: 2.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0399232	Sterimol/B1: 2.45	Sterimol/B2: 2.81865	Sterimol/B3: 4.84746
Sterimol/B4: 6.12044	Sterimol/L: 21.0622

Surface and Volume Properties
Accessible surface: 641.179	Positive charged surface: 411.567	Negative charged surface: 229.612	Volume: 333
Hydrophobic surface: 524.513	Hydrophilic surface: 116.666

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.