MMsINC Database Search


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MMsINC code: MMs02818394

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1ccc2n(c3c(c2c1C(OC)=O)cc1c(cccc1)c3O)CC

InChI:

InChI=1/C20H17NO4/c1-3-21-14-8-9-15(22)17(20(24)25-2)16(14)13-10-11-6-4-5-7-12(11)19(23)18(13)21/h4-10,22-23H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.785 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.27839	SlogP: 4.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0548022	Sterimol/B1: 2.33812	Sterimol/B2: 2.54208	Sterimol/B3: 4.09326
Sterimol/B4: 10.1274	Sterimol/L: 14.1808

Surface and Volume Properties
Accessible surface: 550.744	Positive charged surface: 327.514	Negative charged surface: 201.031	Volume: 314.125
Hydrophobic surface: 427.849	Hydrophilic surface: 122.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.