MMsINC Database Search


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MMsINC code: MMs03944329

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O=C(C=O)c1ccc(cc1)CC

InChI:

InChI=1/C10H10O2/c1-2-8-3-5-9(6-4-8)10(12)7-11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7506 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.71148	SlogP: 1.63057	Reactive groups: 1

Topological Properties
Globularity: 0.0531428	Sterimol/B1: 2.06976	Sterimol/B2: 3.28535	Sterimol/B3: 3.43489
Sterimol/B4: 4.21563	Sterimol/L: 12.7292

Surface and Volume Properties
Accessible surface: 364.67	Positive charged surface: 202.078	Negative charged surface: 162.592	Volume: 162.875
Hydrophobic surface: 233.567	Hydrophilic surface: 131.103

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.