MMsINC Database Search


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MMsINC code: MMs02283059

Type: Ionized
Formula: C₁₇H₁₅O₂-

SMILES:

O=C([O-])CCc1cc2CCc3c(-c2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4237 kcal/mol

Physical Properties
Molecular Weight: 251.305 g/mol	logS: -4.8303	SlogP: 2.13461	Reactive groups: 0

Topological Properties
Globularity: 0.043797	Sterimol/B1: 3.17244	Sterimol/B2: 3.44959	Sterimol/B3: 3.70185
Sterimol/B4: 4.76776	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 484.937	Positive charged surface: 268.299	Negative charged surface: 206.88	Volume: 253.125
Hydrophobic surface: 388.668	Hydrophilic surface: 96.269

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:

MMs02283058
NCID-ZINC01641010