MMsINC Database Search


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MMsINC code: MMs02341387

Type: Ionized
Formula: C₁₀H₉O₂-

SMILES:

O=C([O-])c1ccc(cc1)C(C)=C

InChI:

InChI=1/C10H10O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-6H,1H2,2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.473 kcal/mol

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -3.04182	SlogP: 1.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0543507	Sterimol/B1: 2.4973	Sterimol/B2: 2.63091	Sterimol/B3: 3.34009
Sterimol/B4: 4.60667	Sterimol/L: 11.5688

Surface and Volume Properties
Accessible surface: 356.517	Positive charged surface: 171.221	Negative charged surface: 185.296	Volume: 163.5
Hydrophobic surface: 233.096	Hydrophilic surface: 123.421

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:

MMs02341386
NCID-ZINC01715561