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MMsINC code: MMs01738380

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O1c2c(OC1)cc1c(C(N(CC1)C)C#CC1(O)CCCCC1)c2OC

InChI:

InChI=1/C20H25NO4/c1-21-11-7-14-12-16-18(25-13-24-16)19(23-2)17(14)15(21)6-10-20(22)8-4-3-5-9-20/h12,15,22H,3-5,7-9,11,13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8186 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.64252	SlogP: 2.74698	Reactive groups: 0

Topological Properties
Globularity: 0.203637	Sterimol/B1: 2.79323	Sterimol/B2: 3.753	Sterimol/B3: 5.22663
Sterimol/B4: 7.80216	Sterimol/L: 13.7334

Surface and Volume Properties
Accessible surface: 573.636	Positive charged surface: 464.162	Negative charged surface: 109.474	Volume: 335.25
Hydrophobic surface: 487.352	Hydrophilic surface: 86.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01738381
IBS-ZINC00490962