MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01195180

Type: Neutral
Formula: C₂₅H₂₀NO₃-

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)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0018 kcal/mol

Physical Properties
Molecular Weight: 382.439 g/mol	logS: -6.04356	SlogP: 4.83	Reactive groups: 0

Topological Properties
Globularity: 0.113312	Sterimol/B1: 3.74302	Sterimol/B2: 5.10893	Sterimol/B3: 5.78073
Sterimol/B4: 5.94104	Sterimol/L: 19.584

Surface and Volume Properties
Accessible surface: 689.56	Positive charged surface: 366.913	Negative charged surface: 318.091	Volume: 379.375
Hydrophobic surface: 585.047	Hydrophilic surface: 104.513

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

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01195181
COMGENEX-ZINC06724560