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MMsINC code: MMs01194930

Type: Neutral
Formula: C₂₄H₂₀NO₃-

SMILES:

O(C(C)c1ccccc1)c1c2cc(n(c2ccc1)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C24H21NO3/c1-17(19-11-6-3-7-12-19)28-23-14-8-13-21-20(23)15-22(24(26)27)25(21)16-18-9-4-2-5-10-18/h2-15,17H,16H2,1H3,(H,26,27)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2035 kcal/mol

Physical Properties
Molecular Weight: 370.428 g/mol	logS: -5.86495	SlogP: 4.555	Reactive groups: 0

Topological Properties
Globularity: 0.0737682	Sterimol/B1: 2.45123	Sterimol/B2: 3.28203	Sterimol/B3: 5.15575
Sterimol/B4: 7.65609	Sterimol/L: 17.2295

Surface and Volume Properties
Accessible surface: 639.502	Positive charged surface: 333.393	Negative charged surface: 300.666	Volume: 369
Hydrophobic surface: 533.198	Hydrophilic surface: 106.304

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01194931
COMGENEX-ZINC06724289