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MMsINC code: MMs03070216

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C25H23NO4/c1-2-29-20-11-12-23-21(14-20)22(15-24(27)28)25(26-23)18-9-6-10-19(13-18)30-16-17-7-4-3-5-8-17/h3-14,26H,2,15-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2068 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.2967	SlogP: 5.70607	Reactive groups: 0

Topological Properties
Globularity: 0.0359584	Sterimol/B1: 3.06404	Sterimol/B2: 3.50253	Sterimol/B3: 4.06852
Sterimol/B4: 8.33876	Sterimol/L: 21.4473

Surface and Volume Properties
Accessible surface: 715.158	Positive charged surface: 424.363	Negative charged surface: 287.246	Volume: 388.375
Hydrophobic surface: 573.654	Hydrophilic surface: 141.504

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070217
PUBCHEM-ZINC03752450