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MMsINC code: MMs01195342

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCCOc1ccccc1)C(O)=O

InChI:

InChI=1/C20H21NO4/c1-2-24-19-11-6-10-17-16(19)14-18(20(22)23)21(17)12-7-13-25-15-8-4-3-5-9-15/h3-6,8-11,14H,2,7,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.669 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.11519	SlogP: 4.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0465512	Sterimol/B1: 3.26775	Sterimol/B2: 4.23261	Sterimol/B3: 4.81591
Sterimol/B4: 6.01959	Sterimol/L: 20.2357

Surface and Volume Properties
Accessible surface: 624.291	Positive charged surface: 387.868	Negative charged surface: 230.721	Volume: 331.625
Hydrophobic surface: 504.014	Hydrophilic surface: 120.277

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

MMs01195343
COMGENEX-ZINC06724743