MMsINC Database Search


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MMsINC code: MMs01421320

Type: Neutral
Formula: C₂₁H₂₇NO₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C21H27NO6/c1-7-10-22-13(2)11-16(14(22)3)17(23)12-28-21(24)15-8-9-18(25-4)20(27-6)19(15)26-5/h8-9,11H,7,10,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.681 kcal/mol

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -3.50999	SlogP: 3.84684	Reactive groups: 0

Topological Properties
Globularity: 0.0238548	Sterimol/B1: 2.71725	Sterimol/B2: 3.9112	Sterimol/B3: 3.94049
Sterimol/B4: 6.7076	Sterimol/L: 20.2915

Surface and Volume Properties
Accessible surface: 700.03	Positive charged surface: 528.225	Negative charged surface: 171.806	Volume: 384.625
Hydrophobic surface: 596.523	Hydrophilic surface: 103.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.