MMsINC Database Search


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MMsINC code: MMs02215439

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC(C(=O)c1ccccc1)(C)C

InChI:

InChI=1/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2391 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.14167	SlogP: 1.6402	Reactive groups: 0

Topological Properties
Globularity: 0.117914	Sterimol/B1: 2.30097	Sterimol/B2: 2.88539	Sterimol/B3: 4.44927
Sterimol/B4: 4.84143	Sterimol/L: 11.2192

Surface and Volume Properties
Accessible surface: 361.531	Positive charged surface: 209.671	Negative charged surface: 151.86	Volume: 170.125
Hydrophobic surface: 264.987	Hydrophilic surface: 96.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.