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MMsINC code: MMs03067378

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC)c1cc(ccc1OC)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C21H23NO4/c1-4-13-7-6-8-15-16(12-19(23)24)21(22-20(13)15)14-9-10-17(25-3)18(11-14)26-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2657 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.20449	SlogP: 4.43164	Reactive groups: 0

Topological Properties
Globularity: 0.120548	Sterimol/B1: 3.13207	Sterimol/B2: 3.75775	Sterimol/B3: 4.91701
Sterimol/B4: 8.87023	Sterimol/L: 15.7963

Surface and Volume Properties
Accessible surface: 637.947	Positive charged surface: 433.862	Negative charged surface: 200.56	Volume: 345.625
Hydrophobic surface: 479.073	Hydrophilic surface: 158.874

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067379
PUBCHEM-ZINC03742462