MMsINC Database Search


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MMsINC code: MMs02343266

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)C1Cc2c(cccc2)C1OC

InChI:

InChI=1/C11H14O2/c1-12-10-7-8-5-3-4-6-9(8)11(10)13-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0349 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -1.82759	SlogP: 2.04067	Reactive groups: 0

Topological Properties
Globularity: 0.0548271	Sterimol/B1: 2.66851	Sterimol/B2: 2.78229	Sterimol/B3: 3.7041
Sterimol/B4: 6.25694	Sterimol/L: 11.8926

Surface and Volume Properties
Accessible surface: 399.99	Positive charged surface: 298.212	Negative charged surface: 101.778	Volume: 186.625
Hydrophobic surface: 383.545	Hydrophilic surface: 16.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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.