MMsINC Database Search


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MMsINC code: MMs02834917

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

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

InChI:

InChI=1/C21H25NO5/c1-5-12-27-18-9-6-15(13-19(18)25-3)7-11-21(23)22-16-8-10-17(24-2)20(14-16)26-4/h6-11,13-14H,5,12H2,1-4H3,(H,22,23)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.133 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.59119	SlogP: 4.1531	Reactive groups: 0

Topological Properties
Globularity: 0.014963	Sterimol/B1: 2.58928	Sterimol/B2: 2.94587	Sterimol/B3: 3.78794
Sterimol/B4: 8.86966	Sterimol/L: 22.1621

Surface and Volume Properties
Accessible surface: 714.025	Positive charged surface: 529.066	Negative charged surface: 184.959	Volume: 367.875
Hydrophobic surface: 615.357	Hydrophilic surface: 98.668

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: 1

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Ions/Tautomers related molecules: no related molecules available.