MMsINC Database Search


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MMsINC code: MMs02805224

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1cc(ccc1)CCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7658 kcal/mol

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

Topological Properties
Globularity: 0.0488992	Sterimol/B1: 2.32466	Sterimol/B2: 3.33651	Sterimol/B3: 3.64046
Sterimol/B4: 4.11322	Sterimol/L: 13.4647

Surface and Volume Properties
Accessible surface: 397.722	Positive charged surface: 272.899	Negative charged surface: 124.823	Volume: 179
Hydrophobic surface: 301.989	Hydrophilic surface: 95.733

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.