MMsINC Database Search


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MMsINC code: MMs01738721

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC(=O)c1ccccc1C1CC1

InChI:

InChI=1/C10H10O2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6727 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.7566	SlogP: 2.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0777739	Sterimol/B1: 2.5654	Sterimol/B2: 2.56795	Sterimol/B3: 3.21798
Sterimol/B4: 7.20767	Sterimol/L: 9.69005

Surface and Volume Properties
Accessible surface: 351.233	Positive charged surface: 205.501	Negative charged surface: 145.733	Volume: 162.5
Hydrophobic surface: 227.899	Hydrophilic surface: 123.334

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

MMs01738722
IBS-ZINC00492736