MMsINC Database Search


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MMsINC code: MMs02845733

Type: Neutral
Formula: C₁₁H₁₀O₂

SMILES:

O1CC(=Cc2c1cccc2)C(=O)C

InChI:

InChI=1/C11H10O2/c1-8(12)10-6-9-4-2-3-5-11(9)13-7-10/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7428 kcal/mol

Physical Properties
Molecular Weight: 174.199 g/mol	logS: -2.41178	SlogP: 2.0514	Reactive groups: 1

Topological Properties
Globularity: 0.023063	Sterimol/B1: 2.40331	Sterimol/B2: 2.70364	Sterimol/B3: 3.82466
Sterimol/B4: 4.04014	Sterimol/L: 12.2817

Surface and Volume Properties
Accessible surface: 360.449	Positive charged surface: 209.169	Negative charged surface: 151.281	Volume: 172
Hydrophobic surface: 299.044	Hydrophilic surface: 61.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.