MMsINC Database Search


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MMsINC code: MMs02280721

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O1c2c(cccc2)C(O)CC1C

InChI:

InChI=1/C10H12O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7,9,11H,6H2,1H3/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5716 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.8841	SlogP: 1.9865	Reactive groups: 0

Topological Properties
Globularity: 0.0836576	Sterimol/B1: 2.82997	Sterimol/B2: 3.14081	Sterimol/B3: 3.30308
Sterimol/B4: 4.94902	Sterimol/L: 11.0975

Surface and Volume Properties
Accessible surface: 350.604	Positive charged surface: 233.562	Negative charged surface: 117.042	Volume: 166.375
Hydrophobic surface: 279.983	Hydrophilic surface: 70.621

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.