MMsINC Database Search


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MMsINC code: MMs02742329

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OC(CO)c1cc(C)c(cc1)C

InChI:

InChI=1/C10H14O2/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5,10-12H,6H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2673 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.9012	SlogP: 1.42464	Reactive groups: 0

Topological Properties
Globularity: 0.0794608	Sterimol/B1: 2.42354	Sterimol/B2: 3.25359	Sterimol/B3: 3.54352
Sterimol/B4: 5.10742	Sterimol/L: 11.5165

Surface and Volume Properties
Accessible surface: 378.392	Positive charged surface: 242.252	Negative charged surface: 136.14	Volume: 174.625
Hydrophobic surface: 286.068	Hydrophilic surface: 92.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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.