MMsINC Database Search


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MMsINC code: MMs00007448

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(Cc1ccccc1)C(=O)CC

InChI:

InChI=1/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8837 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.97574	SlogP: 2.4062	Reactive groups: 1

Topological Properties
Globularity: 0.0691576	Sterimol/B1: 2.74108	Sterimol/B2: 3.35634	Sterimol/B3: 3.61848
Sterimol/B4: 3.61946	Sterimol/L: 13.3986

Surface and Volume Properties
Accessible surface: 388.113	Positive charged surface: 245.742	Negative charged surface: 142.371	Volume: 172.5
Hydrophobic surface: 323.303	Hydrophilic surface: 64.81

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.