MMsINC Database Search


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MMsINC code: MMs01197639

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)c1cc(ccc1)C

InChI:

InChI=1/C20H25NO4/c1-6-21-15(5)18(14(4)19(21)20(23)24-7-2)17(22)12-25-16-10-8-9-13(3)11-16/h8-11H,6-7,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5938 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.00859	SlogP: 4.13806	Reactive groups: 0

Topological Properties
Globularity: 0.057649	Sterimol/B1: 2.48174	Sterimol/B2: 3.59387	Sterimol/B3: 5.10045
Sterimol/B4: 6.79509	Sterimol/L: 19.919

Surface and Volume Properties
Accessible surface: 644.988	Positive charged surface: 407.105	Negative charged surface: 237.883	Volume: 349.25
Hydrophobic surface: 531.544	Hydrophilic surface: 113.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.