MMsINC Database Search


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MMsINC code: MMs00528435

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O=C(C=O)c1ccc(cc1C)C

InChI:

InChI=1/C10H10O2/c1-7-3-4-9(8(2)5-7)10(12)6-11/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.004 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.67018	SlogP: 1.68504	Reactive groups: 1

Topological Properties
Globularity: 0.0263478	Sterimol/B1: 2.50183	Sterimol/B2: 2.5167	Sterimol/B3: 3.55518
Sterimol/B4: 4.91419	Sterimol/L: 11.4628

Surface and Volume Properties
Accessible surface: 352.653	Positive charged surface: 200.574	Negative charged surface: 152.078	Volume: 165.25
Hydrophobic surface: 256.893	Hydrophilic surface: 95.76

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.