MMsINC Database Search


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MMsINC code: MMs02216660

Type: Neutral
Formula: C₇H₁₀O₂

SMILES:

o1cccc1C(O)CC

InChI:

InChI=1/C7H10O2/c1-2-6(8)7-4-3-5-9-7/h3-6,8H,2H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5299 kcal/mol

Physical Properties
Molecular Weight: 126.155 g/mol	logS: -1.43645	SlogP: 1.8185	Reactive groups: 0

Topological Properties
Globularity: 0.103666	Sterimol/B1: 2.5169	Sterimol/B2: 3.2413	Sterimol/B3: 3.2875
Sterimol/B4: 3.63342	Sterimol/L: 10.3377

Surface and Volume Properties
Accessible surface: 317.811	Positive charged surface: 187.588	Negative charged surface: 130.223	Volume: 130.875
Hydrophobic surface: 245.97	Hydrophilic surface: 71.841

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