MMsINC Database Search


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MMsINC code: MMs02317434

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OC1=CC2C(CC1=O)CCCC2

InChI:

InChI=1/C10H14O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h5,7-8,11H,1-4,6H2/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7392 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.17508	SlogP: 2.2075	Reactive groups: 1

Topological Properties
Globularity: 0.119392	Sterimol/B1: 2.56675	Sterimol/B2: 3.43457	Sterimol/B3: 3.44706
Sterimol/B4: 4.56465	Sterimol/L: 10.5983

Surface and Volume Properties
Accessible surface: 347.422	Positive charged surface: 247.157	Negative charged surface: 100.265	Volume: 168.75
Hydrophobic surface: 247.965	Hydrophilic surface: 99.457

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

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.