MMsINC Database Search


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MMsINC code: MMs01474025

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C22H19NO5/c1-2-14-27-17-10-7-16(8-11-17)9-12-20(24)28-15-13-23-21(25)18-5-3-4-6-19(18)22(23)26/h2-12H,1,13-15H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9736 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.16323	SlogP: 3.104	Reactive groups: 0

Topological Properties
Globularity: 0.0419682	Sterimol/B1: 3.48041	Sterimol/B2: 3.62422	Sterimol/B3: 3.67897
Sterimol/B4: 8.16912	Sterimol/L: 18.9812

Surface and Volume Properties
Accessible surface: 681.909	Positive charged surface: 383.004	Negative charged surface: 298.904	Volume: 362
Hydrophobic surface: 507.989	Hydrophilic surface: 173.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.