MMsINC Database Search


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MMsINC code: MMs01526461

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O(CC=C)c1cc(ccc1)C=O

InChI:

InChI=1/C10H10O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7-8H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5278 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.9376	SlogP: 2.0639	Reactive groups: 1

Topological Properties
Globularity: 0.0228031	Sterimol/B1: 2.12965	Sterimol/B2: 3.06069	Sterimol/B3: 3.58973
Sterimol/B4: 4.58152	Sterimol/L: 13.492

Surface and Volume Properties
Accessible surface: 376.292	Positive charged surface: 218.448	Negative charged surface: 157.844	Volume: 168.625
Hydrophobic surface: 245.517	Hydrophilic surface: 130.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.