MMsINC Database Search


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MMsINC code: MMs02737898

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

o1c(ccc1C)C(O)C#Cc1ccccc1

InChI:

InChI=1/C14H12O2/c1-11-7-10-14(16-11)13(15)9-8-12-5-3-2-4-6-12/h2-7,10,13,15H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2445 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.917	SlogP: 2.76863	Reactive groups: 0

Topological Properties
Globularity: 0.0703359	Sterimol/B1: 2.49989	Sterimol/B2: 2.80362	Sterimol/B3: 4.75382
Sterimol/B4: 6.00716	Sterimol/L: 14.434

Surface and Volume Properties
Accessible surface: 470.641	Positive charged surface: 253.869	Negative charged surface: 216.773	Volume: 219.375
Hydrophobic surface: 403.438	Hydrophilic surface: 67.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.