MMsINC Database Search


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MMsINC code: MMs02093400

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

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

InChI:

InChI=1/C10H12O2/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-7,9H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.684 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.10118	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 0.097091	Sterimol/B1: 2.33427	Sterimol/B2: 2.991	Sterimol/B3: 4.60161
Sterimol/B4: 4.71086	Sterimol/L: 12.1237

Surface and Volume Properties
Accessible surface: 371.616	Positive charged surface: 212.816	Negative charged surface: 158.8	Volume: 172.375
Hydrophobic surface: 308.028	Hydrophilic surface: 63.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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.