MMsINC Database Search


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MMsINC code: MMs00646915

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H25NO6/c1-13(2)16-8-6-14(3)10-19(16)29-12-20(24)23-18-11-15(21(25)27-4)7-9-17(18)22(26)28-5/h6-11,13H,12H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.971 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -5.85998	SlogP: 3.70912	Reactive groups: 0

Topological Properties
Globularity: 0.0443746	Sterimol/B1: 2.57365	Sterimol/B2: 3.99936	Sterimol/B3: 5.39749
Sterimol/B4: 9.77827	Sterimol/L: 16.8952

Surface and Volume Properties
Accessible surface: 721.43	Positive charged surface: 510.374	Negative charged surface: 211.057	Volume: 383.625
Hydrophobic surface: 574.893	Hydrophilic surface: 146.537

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.