MMsINC Database Search


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MMsINC code: MMs02266864

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC(CC#C)c1ccccc1C(O)CC#C

InChI:

InChI=1/C14H14O2/c1-3-7-13(15)11-9-5-6-10-12(11)14(16)8-4-2/h1-2,5-6,9-10,13-16H,7-8H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1071 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.52806	SlogP: 1.99102	Reactive groups: 0

Topological Properties
Globularity: 0.142526	Sterimol/B1: 2.077	Sterimol/B2: 2.69448	Sterimol/B3: 3.677
Sterimol/B4: 8.14474	Sterimol/L: 11.4586

Surface and Volume Properties
Accessible surface: 450.766	Positive charged surface: 208.038	Negative charged surface: 242.727	Volume: 226.625
Hydrophobic surface: 355.318	Hydrophilic surface: 95.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.