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MMsINC code: MMs01189197

Type: Tautomer
Formula: C₂₄H₂₁NO₃

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)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.891 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.6045	SlogP: 5.8897	Reactive groups: 0

Topological Properties
Globularity: 0.0947577	Sterimol/B1: 2.8561	Sterimol/B2: 3.4422	Sterimol/B3: 5.64437
Sterimol/B4: 7.09877	Sterimol/L: 17.9221

Surface and Volume Properties
Accessible surface: 645.074	Positive charged surface: 363.473	Negative charged surface: 276.638	Volume: 363.875
Hydrophobic surface: 545.144	Hydrophilic surface: 99.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01189196
COMGENEX-ZINC06705349