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MMsINC code: MMs01189196

Type: Neutral
Formula: C₂₄H₂₀NO₃-

SMILES:

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

InChI:

InChI=1/C24H21NO3/c1-17(19-11-6-3-7-12-19)25-21-13-8-14-23(20(21)15-22(25)24(26)27)28-16-18-9-4-2-5-10-18/h2-15,17H,16H2,1H3,(H,26,27)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3652 kcal/mol

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

Topological Properties
Globularity: 0.146199	Sterimol/B1: 3.54849	Sterimol/B2: 3.72919	Sterimol/B3: 5.7367
Sterimol/B4: 6.82097	Sterimol/L: 17.3194

Surface and Volume Properties
Accessible surface: 634.789	Positive charged surface: 340.175	Negative charged surface: 290.426	Volume: 367.125
Hydrophobic surface: 535.399	Hydrophilic surface: 99.39

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

MMs01189197
COMGENEX-ZINC06705349