MMsINC Database Search


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MMsINC code: MMs03192718

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C20H23NO5/c1-4-20(2,3)13-5-8-15(9-6-13)26-12-18(23)21-17-10-7-14(22)11-16(17)19(24)25/h5-11,22H,4,12H2,1-3H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.841 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -5.57394	SlogP: 3.7955	Reactive groups: 0

Topological Properties
Globularity: 0.0222235	Sterimol/B1: 2.94271	Sterimol/B2: 3.88071	Sterimol/B3: 4.07862
Sterimol/B4: 5.90986	Sterimol/L: 19.6751

Surface and Volume Properties
Accessible surface: 635.51	Positive charged surface: 397.677	Negative charged surface: 237.833	Volume: 341.75
Hydrophobic surface: 396.809	Hydrophilic surface: 238.701

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

MMs03192719
PUBCHEM-ZINC05044851