MMsINC Database Search


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MMsINC code: MMs01452094

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C21H25NO6/c1-22(13-15-8-6-5-7-9-15)19(23)14-28-20(24)12-16-10-17(25-2)21(27-4)18(11-16)26-3/h5-11H,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.164 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.8137	SlogP: 2.72307	Reactive groups: 1

Topological Properties
Globularity: 0.0477272	Sterimol/B1: 1.98701	Sterimol/B2: 3.96176	Sterimol/B3: 5.55994
Sterimol/B4: 7.6856	Sterimol/L: 19.7843

Surface and Volume Properties
Accessible surface: 707.999	Positive charged surface: 548.596	Negative charged surface: 159.403	Volume: 374.25
Hydrophobic surface: 617.804	Hydrophilic surface: 90.195

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.