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MMsINC code: MMs02844598

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

Oc1cccc(CCCCCC)c1-c1nc2c(cccc2O)c(c1)C(O)=O

InChI:

InChI=1/C22H23NO4/c1-2-3-4-5-8-14-9-6-11-18(24)20(14)17-13-16(22(26)27)15-10-7-12-19(25)21(15)23-17/h6-7,9-13,24-25H,2-5,8H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9867 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -6.66412	SlogP: 5.13397	Reactive groups: 0

Topological Properties
Globularity: 0.35106	Sterimol/B1: 4.26799	Sterimol/B2: 4.65354	Sterimol/B3: 6.77037
Sterimol/B4: 8.20233	Sterimol/L: 14.7186

Surface and Volume Properties
Accessible surface: 624.989	Positive charged surface: 393.621	Negative charged surface: 224.232	Volume: 355.125
Hydrophobic surface: 429.15	Hydrophilic surface: 195.839

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02844599
PUBCHEM-ZINC02002863