MMsINC Database Search


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

MMsINC code: MMs01191607

Type: Tautomer
Formula: C₂₁H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C21H19NO3/c1-2-14-25-20-12-6-11-18-17(20)15-19(21(23)24)22(18)13-7-10-16-8-4-3-5-9-16/h2-12,15H,1,13-14H2,(H,23,24)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4056 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.51144	SlogP: 4.8841	Reactive groups: 0

Topological Properties
Globularity: 0.105907	Sterimol/B1: 2.21714	Sterimol/B2: 4.08985	Sterimol/B3: 6.33836
Sterimol/B4: 6.49218	Sterimol/L: 18.3064

Surface and Volume Properties
Accessible surface: 614.851	Positive charged surface: 344.134	Negative charged surface: 265.795	Volume: 332
Hydrophobic surface: 449.89	Hydrophilic surface: 164.961

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:

MMs01191606
COMGENEX-ZINC06711903