MMsINC Database Search


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

MMsINC code: MMs02366062

Type: Ionized
Formula: C₁₇H₁₅O₂-

SMILES:

O=C([O-])CCCc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C17H16O2/c18-17(19)7-3-4-12-8-9-16-14(10-12)11-13-5-1-2-6-15(13)16/h1-2,5-6,8-10H,3-4,7,11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1666 kcal/mol

Physical Properties
Molecular Weight: 251.305 g/mol	logS: -4.9706	SlogP: 2.33034	Reactive groups: 0

Topological Properties
Globularity: 0.0481674	Sterimol/B1: 3.45489	Sterimol/B2: 3.48211	Sterimol/B3: 3.68647
Sterimol/B4: 4.69171	Sterimol/L: 15.8

Surface and Volume Properties
Accessible surface: 498.134	Positive charged surface: 272.415	Negative charged surface: 214.601	Volume: 254.625
Hydrophobic surface: 399.597	Hydrophilic surface: 98.537

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

MMs02366061
NCID-ZINC01758636