MMsINC Database Search


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MMsINC code: MMs02274494

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1c(OC)c(OC)ccc1CCNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H25NO5/c1-23-16-8-5-14(6-9-16)13-18(22)21-12-11-15-7-10-17(24-2)20(26-4)19(15)25-3/h5-10H,11-13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.221 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.62337	SlogP: 2.62234	Reactive groups: 0

Topological Properties
Globularity: 0.0981604	Sterimol/B1: 2.62133	Sterimol/B2: 3.90913	Sterimol/B3: 5.67787
Sterimol/B4: 6.38013	Sterimol/L: 19.9432

Surface and Volume Properties
Accessible surface: 679.605	Positive charged surface: 541.67	Negative charged surface: 137.936	Volume: 355.625
Hydrophobic surface: 611.431	Hydrophilic surface: 68.174

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.