MMsINC Database Search


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

MMsINC code: MMs02689276

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C18H15NO4/c1-22-17-10-13(7-9-18(20)21)6-8-16(17)23-12-15-5-3-2-4-14(15)11-19/h2-10H,12H2,1H3,(H,20,21)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8187 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.34014	SlogP: 2.17538	Reactive groups: 0

Topological Properties
Globularity: 0.00911028	Sterimol/B1: 2.34265	Sterimol/B2: 2.38595	Sterimol/B3: 2.60435
Sterimol/B4: 9.46377	Sterimol/L: 17.8386

Surface and Volume Properties
Accessible surface: 574.262	Positive charged surface: 313.215	Negative charged surface: 261.047	Volume: 296.125
Hydrophobic surface: 387.155	Hydrophilic surface: 187.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs02689275
PUBCHEM-ZINC00479905