MMsINC Database Search


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MMsINC code: MMs02266665

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O(C(CC#CC)c1ccccc1)C(=O)C

InChI:

InChI=1/C13H14O2/c1-3-4-10-13(15-11(2)14)12-8-6-5-7-9-12/h5-9,13H,10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.484 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.90494	SlogP: 2.79971	Reactive groups: 0

Topological Properties
Globularity: 0.102878	Sterimol/B1: 2.19442	Sterimol/B2: 3.04415	Sterimol/B3: 3.51676
Sterimol/B4: 6.60107	Sterimol/L: 13.4283

Surface and Volume Properties
Accessible surface: 449.471	Positive charged surface: 268.57	Negative charged surface: 180.901	Volume: 216.375
Hydrophobic surface: 393.474	Hydrophilic surface: 55.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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.