MMsINC Database Search


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MMsINC code: MMs00159005

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C20H20N2O5/c1-22-14-7-5-4-6-13(14)18(23)17(20(22)25)19(24)21-11-12-8-9-15(26-2)16(10-12)27-3/h4-10,23H,11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2625 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.8341	SlogP: 2.5321	Reactive groups: 0

Topological Properties
Globularity: 0.0930766	Sterimol/B1: 2.32999	Sterimol/B2: 3.88648	Sterimol/B3: 5.07463
Sterimol/B4: 8.25688	Sterimol/L: 17.389

Surface and Volume Properties
Accessible surface: 630.729	Positive charged surface: 442.086	Negative charged surface: 188.644	Volume: 343.375
Hydrophobic surface: 506.134	Hydrophilic surface: 124.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.