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MMsINC code: MMs03068409

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C25H23NO4/c1-2-29-20-12-13-23-21(14-20)22(15-24(27)28)25(26-23)18-8-10-19(11-9-18)30-16-17-6-4-3-5-7-17/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)=95.6377 kcal/mol

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

Topological Properties
Globularity: 0.0259355	Sterimol/B1: 2.58448	Sterimol/B2: 4.17399	Sterimol/B3: 5.13161
Sterimol/B4: 5.21398	Sterimol/L: 23.6095

Surface and Volume Properties
Accessible surface: 718.083	Positive charged surface: 430.248	Negative charged surface: 283.967	Volume: 390.5
Hydrophobic surface: 569.263	Hydrophilic surface: 148.82

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

MMs03068410
PUBCHEM-ZINC03746359