MMsINC Database Search


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MMsINC code: MMs02834911

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(CCCCC)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H29NO5/c1-5-6-7-14-29-20-11-8-17(15-21(20)27-3)9-13-23(25)24-18-10-12-19(26-2)22(16-18)28-4/h8-13,15-16H,5-7,14H2,1-4H3,(H,24,25)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.149 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -5.62163	SlogP: 4.9333	Reactive groups: 0

Topological Properties
Globularity: 0.0128525	Sterimol/B1: 2.74536	Sterimol/B2: 3.18896	Sterimol/B3: 3.81374
Sterimol/B4: 9.84685	Sterimol/L: 24.624

Surface and Volume Properties
Accessible surface: 773.651	Positive charged surface: 581.277	Negative charged surface: 192.374	Volume: 400.125
Hydrophobic surface: 669.959	Hydrophilic surface: 103.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.