MMsINC Database Search


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MMsINC code: MMs03406338

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1c2N(C=3C(C(O)=C(CC=C(C)C)C(=O)C=3)=C(O)c2ccc1O)C

InChI:

InChI=1/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22,24-25H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.647 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.21951	SlogP: 3.7547	Reactive groups: 1

Topological Properties
Globularity: 0.0592213	Sterimol/B1: 2.47972	Sterimol/B2: 4.03665	Sterimol/B3: 4.71399
Sterimol/B4: 5.98274	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 577.207	Positive charged surface: 401.02	Negative charged surface: 170.618	Volume: 331.125
Hydrophobic surface: 431.268	Hydrophilic surface: 145.939

Pharmacophoric Properties
Hydrogen bond donors: 4	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.