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MMsINC code: MMs03493710

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c2c(CC3N(C2)CCc2cc(OC)c(OC)cc23)ccc1O

InChI:

InChI=1/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.31 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.18116	SlogP: 3.43534	Reactive groups: 0

Topological Properties
Globularity: 0.0499255	Sterimol/B1: 2.67093	Sterimol/B2: 3.74501	Sterimol/B3: 3.74831
Sterimol/B4: 6.94842	Sterimol/L: 16.8152

Surface and Volume Properties
Accessible surface: 587.293	Positive charged surface: 466.186	Negative charged surface: 121.107	Volume: 329.125
Hydrophobic surface: 515.181	Hydrophilic surface: 72.112

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

MMs03493711
PUBCHEM-ZINC06017865