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MMsINC code: MMs02348261

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

O(Cc1ccccc1)c1cc(CN(CC(O)C)CC(O)C)c(O)cc1

InChI:

InChI=1/C20H27NO4/c1-15(22)11-21(12-16(2)23)13-18-10-19(8-9-20(18)24)25-14-17-6-4-3-5-7-17/h3-10,15-16,22-24H,11-14H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.994 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -2.962	SlogP: 3.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0850842	Sterimol/B1: 2.11033	Sterimol/B2: 3.00092	Sterimol/B3: 4.9908
Sterimol/B4: 7.92367	Sterimol/L: 17.7196

Surface and Volume Properties
Accessible surface: 632.155	Positive charged surface: 411.992	Negative charged surface: 220.163	Volume: 351.25
Hydrophobic surface: 466.981	Hydrophilic surface: 165.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02348262
NCID-ZINC01724245