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MMsINC code: MMs02824280

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc2c(n(CC(=O)C3CCCCC3)c(C)c2CC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0736 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.1493	SlogP: 4.00119	Reactive groups: 1

Topological Properties
Globularity: 0.0513056	Sterimol/B1: 3.06027	Sterimol/B2: 3.2334	Sterimol/B3: 3.28011
Sterimol/B4: 9.0523	Sterimol/L: 15.8463

Surface and Volume Properties
Accessible surface: 606.114	Positive charged surface: 429.826	Negative charged surface: 172.678	Volume: 339.5
Hydrophobic surface: 488.74	Hydrophilic surface: 117.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02824281
PUBCHEM-ZINC01846760