MMsINC Database Search


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MMsINC code: MMs00319093

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

o1c2c(cccc2)c(C=O)c1CC

InChI:

InChI=1/C11H10O2/c1-2-10-9(7-12)8-5-3-4-6-11(8)13-10/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0197 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -3.35148	SlogP: 2.80767	Reactive groups: 1

Topological Properties
Globularity: 0.0523704	Sterimol/B1: 2.10676	Sterimol/B2: 3.46703	Sterimol/B3: 3.49549
Sterimol/B4: 5.53234	Sterimol/L: 11.6698

Surface and Volume Properties
Accessible surface: 371.534	Positive charged surface: 221.928	Negative charged surface: 143.621	Volume: 173.375
Hydrophobic surface: 285.09	Hydrophilic surface: 86.444

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

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.