MMsINC Database Search


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MMsINC code: MMs02369151

Type: Ionized
Formula: C₁₁H₁₁O₂-

SMILES:

O=C([O-])\C(=C\Cc1ccccc1)\C

InChI:

InChI=1/C11H12O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/p-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9611 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -2.51242	SlogP: 0.92527	Reactive groups: 0

Topological Properties
Globularity: 0.134034	Sterimol/B1: 2.16359	Sterimol/B2: 3.44778	Sterimol/B3: 4.2769
Sterimol/B4: 4.70591	Sterimol/L: 11.8888

Surface and Volume Properties
Accessible surface: 386.555	Positive charged surface: 204.865	Negative charged surface: 181.69	Volume: 183.125
Hydrophobic surface: 302.159	Hydrophilic surface: 84.396

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:

MMs02369150
NCID-ZINC01764742