MMsINC Database Search


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

MMsINC code: MMs01195108

Type: Tautomer
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)Cc1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C20H19NO3/c1-3-11-24-19-6-4-5-17-16(19)12-18(20(22)23)21(17)13-15-9-7-14(2)8-10-15/h3-10,12H,1,11,13H2,2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1252 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.47954	SlogP: 4.52742	Reactive groups: 0

Topological Properties
Globularity: 0.129972	Sterimol/B1: 2.42734	Sterimol/B2: 2.52059	Sterimol/B3: 6.0071
Sterimol/B4: 7.74662	Sterimol/L: 16.9146

Surface and Volume Properties
Accessible surface: 588.573	Positive charged surface: 330.449	Negative charged surface: 251.866	Volume: 320.375
Hydrophobic surface: 429.086	Hydrophilic surface: 159.487

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01195107
COMGENEX-ZINC06724484