MMsINC Database Search


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MMsINC code: MMs02321780

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC#C

InChI:

InChI=1/C15H12O2/c1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13/h1,3-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.459 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.62461	SlogP: 2.55868	Reactive groups: 1

Topological Properties
Globularity: 0.0632639	Sterimol/B1: 3.00395	Sterimol/B2: 3.34149	Sterimol/B3: 4.42295
Sterimol/B4: 5.52138	Sterimol/L: 14.9018

Surface and Volume Properties
Accessible surface: 470.949	Positive charged surface: 234.356	Negative charged surface: 228.655	Volume: 229.125
Hydrophobic surface: 408.301	Hydrophilic surface: 62.648

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.