MMsINC Database Search


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MMsINC code: MMs01347147

Type: Neutral
Formula: C₂₅H₂₉NO₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccccc1NCCCC

InChI:

InChI=1/C25H29NO4/c1-5-6-11-26-22-10-8-7-9-19(22)25(28)29-15-18-13-24(27)30-23-12-17(4)20(16(2)3)14-21(18)23/h7-10,12-14,16,26H,5-6,11,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.863 kcal/mol

Physical Properties
Molecular Weight: 407.51 g/mol	logS: -7.7756	SlogP: 5.48982	Reactive groups: 0

Topological Properties
Globularity: 0.0211495	Sterimol/B1: 1.969	Sterimol/B2: 3.31873	Sterimol/B3: 3.88329
Sterimol/B4: 11.0016	Sterimol/L: 18.5113

Surface and Volume Properties
Accessible surface: 736.597	Positive charged surface: 465.386	Negative charged surface: 271.212	Volume: 410.75
Hydrophobic surface: 567.639	Hydrophilic surface: 168.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.