MMsINC Database Search


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MMsINC code: MMs00758762

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C20H25NO4/c1-12(2)14-9-8-13(3)10-17(14)25-18(22)11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-7,12-14,17H,8-11H2,1-3H3/t13-,14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2654 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -5.56147	SlogP: 3.2866	Reactive groups: 1

Topological Properties
Globularity: 0.0683702	Sterimol/B1: 2.31993	Sterimol/B2: 2.79511	Sterimol/B3: 4.62367
Sterimol/B4: 7.80494	Sterimol/L: 15.8534

Surface and Volume Properties
Accessible surface: 581.782	Positive charged surface: 370.171	Negative charged surface: 211.611	Volume: 335.375
Hydrophobic surface: 438.001	Hydrophilic surface: 143.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.