MMsINC Database Search


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MMsINC code: MMs00419610

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O1c2c(CC1C)cc(cc2)C=O

InChI:

InChI=1/C10H10O2/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-3,5-7H,4H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9601 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.95245	SlogP: 1.82247	Reactive groups: 1

Topological Properties
Globularity: 0.0381661	Sterimol/B1: 2.56329	Sterimol/B2: 3.27827	Sterimol/B3: 3.67353
Sterimol/B4: 4.2059	Sterimol/L: 12.129

Surface and Volume Properties
Accessible surface: 356.079	Positive charged surface: 229.527	Negative charged surface: 126.552	Volume: 161.625
Hydrophobic surface: 257.978	Hydrophilic surface: 98.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.