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MMsINC code: MMs03068081

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2C)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8682 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.12996	SlogP: 5.62439	Reactive groups: 0

Topological Properties
Globularity: 0.0274375	Sterimol/B1: 2.03133	Sterimol/B2: 2.97512	Sterimol/B3: 3.77635
Sterimol/B4: 8.95429	Sterimol/L: 22.2871

Surface and Volume Properties
Accessible surface: 705.693	Positive charged surface: 434.498	Negative charged surface: 267.451	Volume: 391.5
Hydrophobic surface: 590.05	Hydrophilic surface: 115.643

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

MMs03068082
PUBCHEM-ZINC03745895