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MMsINC code: MMs03073061

Type: Ionized
Formula: C₂₅H₂₂NO₃-

SMILES:

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

InChI:

InChI=1/C25H23NO3/c1-16(2)17-11-12-23-21(14-17)22(15-24(27)28)25(26-23)18-7-6-10-20(13-18)29-19-8-4-3-5-9-19/h3-14,16,26H,15H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0906 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -7.64835	SlogP: 5.04297	Reactive groups: 0

Topological Properties
Globularity: 0.101057	Sterimol/B1: 3.42027	Sterimol/B2: 3.67492	Sterimol/B3: 5.14915
Sterimol/B4: 8.22212	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 688.514	Positive charged surface: 387.912	Negative charged surface: 294.911	Volume: 386.625
Hydrophobic surface: 556.435	Hydrophilic surface: 132.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03073060
PUBCHEM-ZINC03760005