MMsINC Database Search


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MMsINC code: MMs01397738

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C21H19NO6/c1-26-15-8-9-18(27-2)14(13-15)7-10-19(23)28-12-11-22-20(24)16-5-3-4-6-17(16)21(22)25/h3-10,13H,11-12H2,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1458 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.71738	SlogP: 2.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0767937	Sterimol/B1: 2.43337	Sterimol/B2: 3.12756	Sterimol/B3: 5.25258
Sterimol/B4: 8.76659	Sterimol/L: 16.3279

Surface and Volume Properties
Accessible surface: 665.522	Positive charged surface: 437.709	Negative charged surface: 227.812	Volume: 352.25
Hydrophobic surface: 545.527	Hydrophilic surface: 119.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.