MMsINC Database Search


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MMsINC code: MMs00000443

Type: Ionized
Formula: C₁₀H₁₁O₂-

SMILES:

O=C([O-])Cc1cc(ccc1C)C

InChI:

InChI=1/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.424 kcal/mol

Physical Properties
Molecular Weight: 163.196 g/mol	logS: -2.62404	SlogP: 0.59581	Reactive groups: 0

Topological Properties
Globularity: 0.0878713	Sterimol/B1: 2.80062	Sterimol/B2: 3.17767	Sterimol/B3: 4.31154
Sterimol/B4: 5.01835	Sterimol/L: 10.2561

Surface and Volume Properties
Accessible surface: 362.689	Positive charged surface: 194.808	Negative charged surface: 167.881	Volume: 167.75
Hydrophobic surface: 279.311	Hydrophilic surface: 83.378

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:

MMs00000442
ACDBLOCKS-ZINC02146640