MMsINC Database Search


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MMsINC code: MMs02375877

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O(CC#C)c1ccc(cc1)C

InChI:

InChI=1/C10H10O/c1-3-8-11-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0557 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.82783	SlogP: 2.00703	Reactive groups: 0

Topological Properties
Globularity: 0.0167516	Sterimol/B1: 2.3756	Sterimol/B2: 2.51223	Sterimol/B3: 3.31997
Sterimol/B4: 4.26187	Sterimol/L: 13.414

Surface and Volume Properties
Accessible surface: 372.196	Positive charged surface: 188.27	Negative charged surface: 183.926	Volume: 161.75
Hydrophobic surface: 334.035	Hydrophilic surface: 38.161

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.