MMsINC Database Search


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

MMsINC code: MMs00330158

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O(CC)c1cc2c(cc1)C(=O)C(C2=O)C=1Nc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C20H15NO4/c1-2-25-11-7-8-12-14(9-11)20(24)18(19(12)23)16-10-17(22)13-5-3-4-6-15(13)21-16/h3-10,18H,2H2,1H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8002 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -4.89353	SlogP: 3.2728	Reactive groups: 1

Topological Properties
Globularity: 0.0607784	Sterimol/B1: 3.45662	Sterimol/B2: 4.09527	Sterimol/B3: 4.90352
Sterimol/B4: 6.02047	Sterimol/L: 17.1741

Surface and Volume Properties
Accessible surface: 573.69	Positive charged surface: 313.517	Negative charged surface: 260.174	Volume: 306.5
Hydrophobic surface: 414.763	Hydrophilic surface: 158.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00330160
ASINEX-ZINC04385452