MMsINC Database Search


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MMsINC code: MMs02865703

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(NC(=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H27NO5/c1-14(23)22-18(16-7-9-17(24-2)10-8-16)11-6-15-12-19(25-3)21(27-5)20(13-15)26-4/h7-10,12-13,18H,6,11H2,1-5H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.717 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -3.77103	SlogP: 3.62647	Reactive groups: 0

Topological Properties
Globularity: 0.170688	Sterimol/B1: 2.04073	Sterimol/B2: 2.83598	Sterimol/B3: 6.64033
Sterimol/B4: 9.50038	Sterimol/L: 17.9103

Surface and Volume Properties
Accessible surface: 694.564	Positive charged surface: 540.291	Negative charged surface: 154.272	Volume: 371.875
Hydrophobic surface: 624.672	Hydrophilic surface: 69.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.