MMsINC Database Search


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MMsINC code: MMs02020351

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

o1c2c(ccc(c2)C)c(C)c1C=O

InChI:

InChI=1/C11H10O2/c1-7-3-4-9-8(2)11(6-12)13-10(9)5-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7105 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -3.62363	SlogP: 2.86214	Reactive groups: 1

Topological Properties
Globularity: 0.0180135	Sterimol/B1: 2.51221	Sterimol/B2: 2.51557	Sterimol/B3: 4.16652
Sterimol/B4: 4.301	Sterimol/L: 11.5767

Surface and Volume Properties
Accessible surface: 372.635	Positive charged surface: 215.917	Negative charged surface: 151.955	Volume: 173.25
Hydrophobic surface: 296.605	Hydrophilic surface: 76.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.