MMsINC Database Search


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MMsINC code: MMs02243521

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3646 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.23027	SlogP: 1.8484	Reactive groups: 1

Topological Properties
Globularity: 0.0175649	Sterimol/B1: 2.3688	Sterimol/B2: 2.42224	Sterimol/B3: 3.46386
Sterimol/B4: 4.45699	Sterimol/L: 12.5026

Surface and Volume Properties
Accessible surface: 362.49	Positive charged surface: 211.057	Negative charged surface: 151.433	Volume: 164.25
Hydrophobic surface: 281.846	Hydrophilic surface: 80.644

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.