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MMsINC code: MMs01194931

Type: Tautomer
Formula: C₂₄H₂₁NO₃

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)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.836 kcal/mol

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

Topological Properties
Globularity: 0.0724488	Sterimol/B1: 2.59075	Sterimol/B2: 3.41026	Sterimol/B3: 5.26533
Sterimol/B4: 7.42915	Sterimol/L: 17.4414

Surface and Volume Properties
Accessible surface: 634.295	Positive charged surface: 348.43	Negative charged surface: 280.99	Volume: 365.375
Hydrophobic surface: 519.73	Hydrophilic surface: 114.565

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:

MMs01194930
COMGENEX-ZINC06724289