MMsINC Database Search


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MMsINC code: MMs02249046

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

OC(C(=O)c1ccccc1)C

InChI:

InChI=1/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6136 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.81446	SlogP: 1.2501	Reactive groups: 0

Topological Properties
Globularity: 0.0691678	Sterimol/B1: 2.28718	Sterimol/B2: 3.06811	Sterimol/B3: 3.55196
Sterimol/B4: 4.71093	Sterimol/L: 10.559

Surface and Volume Properties
Accessible surface: 333.243	Positive charged surface: 188.059	Negative charged surface: 145.184	Volume: 151.75
Hydrophobic surface: 232.117	Hydrophilic surface: 101.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.