MMsINC Database Search


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MMsINC code: MMs03540188

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O1C2(c3c(ccc(c3)CN)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C21H15NO5/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21/h1-9,23-24H,10,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9523 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -4.91478	SlogP: 3.7024	Reactive groups: 0

Topological Properties
Globularity: 0.413058	Sterimol/B1: 5.02377	Sterimol/B2: 5.04191	Sterimol/B3: 5.23402
Sterimol/B4: 7.75502	Sterimol/L: 11.8742

Surface and Volume Properties
Accessible surface: 575.256	Positive charged surface: 335.776	Negative charged surface: 239.48	Volume: 320.375
Hydrophobic surface: 348.866	Hydrophilic surface: 226.39

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03540189
PUBCHEM-ZINC06094024