MMsINC Database Search


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MMsINC code: MMs00007204

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccc(cc1)CCC(OC)=O

InChI:

InChI=1/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4228 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.34805	SlogP: 1.49777	Reactive groups: 1

Topological Properties
Globularity: 0.0460092	Sterimol/B1: 2.33074	Sterimol/B2: 3.3534	Sterimol/B3: 3.62145
Sterimol/B4: 3.62181	Sterimol/L: 14.1955

Surface and Volume Properties
Accessible surface: 397.912	Positive charged surface: 269.855	Negative charged surface: 128.057	Volume: 178.375
Hydrophobic surface: 302.084	Hydrophilic surface: 95.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.