MMsINC Database Search


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MMsINC code: MMs02302749

Type: Ionized
Formula: C₁₄H₁₃O₂-

SMILES:

O=C([O-])CCCc1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O2/c15-14(16)7-3-4-11-8-9-12-5-1-2-6-13(12)10-11/h1-2,5-6,8-10H,3-4,7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0519 kcal/mol

Physical Properties
Molecular Weight: 213.256 g/mol	logS: -3.95122	SlogP: 1.91237	Reactive groups: 0

Topological Properties
Globularity: 0.0552113	Sterimol/B1: 3.53571	Sterimol/B2: 3.66469	Sterimol/B3: 4.0955
Sterimol/B4: 4.36926	Sterimol/L: 15.2256

Surface and Volume Properties
Accessible surface: 442.881	Positive charged surface: 235.397	Negative charged surface: 196.669	Volume: 217
Hydrophobic surface: 344.958	Hydrophilic surface: 97.923

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:

MMs02302748
NCID-ZINC01666553