MMsINC Database Search


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MMsINC code: MMs02690651

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1c2c(cc(cc2)C)C(=O)CC1C

InChI:

InChI=1/C11H12O2/c1-7-3-4-11-9(5-7)10(12)6-8(2)13-11/h3-5,8H,6H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7986 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.57206	SlogP: 2.34872	Reactive groups: 0

Topological Properties
Globularity: 0.0374299	Sterimol/B1: 2.88452	Sterimol/B2: 2.91653	Sterimol/B3: 4.22903
Sterimol/B4: 4.57198	Sterimol/L: 12.1283

Surface and Volume Properties
Accessible surface: 380.933	Positive charged surface: 236.901	Negative charged surface: 144.033	Volume: 179.125
Hydrophobic surface: 310.923	Hydrophilic surface: 70.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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.