MMsINC Database Search


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MMsINC code: MMs02341378

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

OC(=O)c1ccc(cc1)C=1CCCC=1

InChI:

InChI=1/C12H12O2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h3,5-8H,1-2,4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8256 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.89805	SlogP: 2.9521	Reactive groups: 0

Topological Properties
Globularity: 0.0644385	Sterimol/B1: 2.45628	Sterimol/B2: 3.03801	Sterimol/B3: 3.49114
Sterimol/B4: 4.73834	Sterimol/L: 13.2282

Surface and Volume Properties
Accessible surface: 400.959	Positive charged surface: 252.058	Negative charged surface: 148.901	Volume: 190.625
Hydrophobic surface: 293.205	Hydrophilic surface: 107.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02341379
NCID-ZINC01715556