MMsINC Database Search


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MMsINC code: MMs02997590

Type: Neutral
Formula: C₂₂H₂₅NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H25NO7/c1-26-17-8-7-15(12-18(17)27-2)16(24)13-23-21(25)9-6-14-10-19(28-3)22(30-5)20(11-14)29-4/h6-12H,13H2,1-5H3,(H,23,25)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.675 kcal/mol

Physical Properties
Molecular Weight: 415.442 g/mol	logS: -4.38798	SlogP: 2.7419	Reactive groups: 0

Topological Properties
Globularity: 0.00769943	Sterimol/B1: 2.78308	Sterimol/B2: 2.88252	Sterimol/B3: 3.02597
Sterimol/B4: 8.14113	Sterimol/L: 22.5339

Surface and Volume Properties
Accessible surface: 753.057	Positive charged surface: 580.365	Negative charged surface: 172.692	Volume: 395.125
Hydrophobic surface: 626.974	Hydrophilic surface: 126.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.