MMsINC Database Search


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MMsINC code: MMs00010972

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(Cc1ccccc1)C(=O)CCC(=O)C

InChI:

InChI=1/C12H14O3/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4397 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.86916	SlogP: 2.3654	Reactive groups: 1

Topological Properties
Globularity: 0.0540572	Sterimol/B1: 3.40586	Sterimol/B2: 3.61966	Sterimol/B3: 3.62037
Sterimol/B4: 3.71142	Sterimol/L: 15.7821

Surface and Volume Properties
Accessible surface: 450.782	Positive charged surface: 277.441	Negative charged surface: 173.341	Volume: 209
Hydrophobic surface: 371.454	Hydrophilic surface: 79.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.