MMsINC Database Search


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MMsINC code: MMs02234388

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O(CC#CC)c1ccccc1

InChI:

InChI=1/C10H10O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4862 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.68431	SlogP: 2.08871	Reactive groups: 0

Topological Properties
Globularity: 0.0136776	Sterimol/B1: 2.37538	Sterimol/B2: 2.37597	Sterimol/B3: 3.57315
Sterimol/B4: 3.93506	Sterimol/L: 13.5319

Surface and Volume Properties
Accessible surface: 379.575	Positive charged surface: 205.414	Negative charged surface: 174.16	Volume: 163
Hydrophobic surface: 315.166	Hydrophilic surface: 64.409

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.