MMsINC Database Search


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MMsINC code: MMs02123979

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1cc2c(cc1)C(=O)CCC2

InChI:

InChI=1/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3465 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.90885	SlogP: 1.91117	Reactive groups: 0

Topological Properties
Globularity: 0.0600855	Sterimol/B1: 2.74652	Sterimol/B2: 3.06968	Sterimol/B3: 3.3458
Sterimol/B4: 4.88049	Sterimol/L: 10.4203

Surface and Volume Properties
Accessible surface: 341.455	Positive charged surface: 212.978	Negative charged surface: 128.477	Volume: 157.625
Hydrophobic surface: 250.42	Hydrophilic surface: 91.035

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