MMsINC Database Search


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MMsINC code: MMs02320104

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)CC)c1ccccc1C

InChI:

InChI=1/C10H12O2/c1-3-10(11)12-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7333 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.10064	SlogP: 2.31042	Reactive groups: 0

Topological Properties
Globularity: 0.0772363	Sterimol/B1: 2.17802	Sterimol/B2: 3.46798	Sterimol/B3: 3.81005
Sterimol/B4: 4.65946	Sterimol/L: 12.2248

Surface and Volume Properties
Accessible surface: 375.746	Positive charged surface: 228.923	Negative charged surface: 146.823	Volume: 171.5
Hydrophobic surface: 325.918	Hydrophilic surface: 49.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.