MMsINC Database Search


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MMsINC code: MMs03249773

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1cc2c(cc1)C(=O)C(CC2)C

InChI:

InChI=1/C11H12O2/c1-7-2-3-8-6-9(12)4-5-10(8)11(7)13/h4-7,12H,2-3H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2261 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.11062	SlogP: 2.15717	Reactive groups: 0

Topological Properties
Globularity: 0.0511312	Sterimol/B1: 2.94368	Sterimol/B2: 2.953	Sterimol/B3: 3.60237
Sterimol/B4: 4.63819	Sterimol/L: 11.7825

Surface and Volume Properties
Accessible surface: 368.147	Positive charged surface: 238.515	Negative charged surface: 129.631	Volume: 175.625
Hydrophobic surface: 264.522	Hydrophilic surface: 103.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.