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MMsINC code: MMs03070197

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O)c1ccccc1

InChI:

InChI=1/C24H21NO4/c1-2-28-18-11-12-22-20(14-18)21(15-23(26)27)24(25-22)16-7-6-10-19(13-16)29-17-8-4-3-5-9-17/h3-14,25H,2,15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7028 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.26113	SlogP: 5.65297	Reactive groups: 0

Topological Properties
Globularity: 0.0624553	Sterimol/B1: 3.73425	Sterimol/B2: 3.83924	Sterimol/B3: 5.02676
Sterimol/B4: 8.35398	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 679.496	Positive charged surface: 404.387	Negative charged surface: 271.055	Volume: 370.875
Hydrophobic surface: 548.332	Hydrophilic surface: 131.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03070198
PUBCHEM-ZINC03752435