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MMsINC code: MMs01195181

Type: Tautomer
Formula: C₂₅H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)C\C=C\c1ccccc1)C(O)=O

InChI:

InChI=1/C25H21NO3/c27-25(28)23-17-21-22(26(23)16-8-13-19-9-3-1-4-10-19)14-7-15-24(21)29-18-20-11-5-2-6-12-20/h1-15,17H,16,18H2,(H,27,28)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5936 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -5.78311	SlogP: 6.1647	Reactive groups: 0

Topological Properties
Globularity: 0.110857	Sterimol/B1: 3.25894	Sterimol/B2: 4.69378	Sterimol/B3: 5.74499
Sterimol/B4: 6.19431	Sterimol/L: 19.683

Surface and Volume Properties
Accessible surface: 684.777	Positive charged surface: 377.28	Negative charged surface: 302.133	Volume: 380.25
Hydrophobic surface: 578.914	Hydrophilic surface: 105.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Parent related molecule:

MMs01195180
COMGENEX-ZINC06724560