MMsINC Database Search


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MMsINC code: MMs02208510

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2cc(OCC)ccc2C=C(NC(=O)c2ccc(OCCCC)cc2)C1=O

InChI:

InChI=1/C22H23NO5/c1-3-5-12-27-17-9-6-15(7-10-17)21(24)23-19-13-16-8-11-18(26-4-2)14-20(16)28-22(19)25/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.863 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -6.24919	SlogP: 3.9541	Reactive groups: 0

Topological Properties
Globularity: 0.0122967	Sterimol/B1: 2.43558	Sterimol/B2: 3.12407	Sterimol/B3: 3.57242
Sterimol/B4: 5.98646	Sterimol/L: 24.746

Surface and Volume Properties
Accessible surface: 699.784	Positive charged surface: 439.279	Negative charged surface: 260.506	Volume: 369.375
Hydrophobic surface: 545.757	Hydrophilic surface: 154.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.